Chemical : (1Z,2Z)-N~1~-(4-Methoxyphenyl)-N~2~-(4-nitrophenyl)ethanebis(imidoyl) dichloride
Casrn : 653591-88-9 |
MolName : (1Z,2Z)-N~1~-(4-Methoxyphenyl)-N~2~-(4-nitrophenyl)ethanebis(imidoyl) dichloride |
MolecularFormula : C15H11N3O3Cl2 |
Smiles : COc(cc1)ccc1/N=C(/C(/Cl)=N/c(cc1)ccc1[N+]([O-])=O)\Cl |
InChI : InChI=1S/C15H11Cl2N3O3/c1-23-13-8-4-11(5-9-13)19-15(17)14(16)18-10-2-6-12(7-3-10)20(21)22/h2-9H,1H3 |
InChIK : HPTUGYWMLMZNKS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8ca2403194c9ee23 |
TotalMolweight : 352.176 |
Molweight : 352.176 |
MonoisotopicMass : 351.017746 |
CLogP : 1.0778 |
CLogS : -3 |
H Acceptors : 6 |
TotalSurfaceArea : 255.73 |
Relative PSA : 0.24807 |
PolarSurfaceArea : 79.77 |
Druglikeness : -5.8713 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : acyl-halogenide type; aromatic n |
Shape Index : 0.69565 |
Molecula Flexibility : 0.52964 |
Molecular Complexity : 0.64597 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
2 Click to Load Molecule - (1Z,2Z)-N~1~-(4-Methoxyphenyl)-N~2~-(4-nitrophenyl)ethanebis(imidoyl) dichloride
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|