Chemical : (2-Bromo-4-cyano-6-nitrophenyl) acetate
Casrn : 111318-36-6 |
MolName : (2-Bromo-4-cyano-6-nitrophenyl) acetate |
MolecularFormula : C9H5N2O4Br |
Smiles : CC(Oc(c([N+]([O-])=O)cc(C#N)c1)c1Br)=O |
InChI : InChI=1S/C9H5BrN2O4/c1-5(13)16-9-7(10)2-6(4-11)3-8(9)12(14)15/h2-3H,1H3 |
InChIK : ZCHJJHRAAJSIJC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9118aebca00d4dea |
TotalMolweight : 285.053 |
Molweight : 285.053 |
MonoisotopicMass : 283.943269 |
CLogP : 1.2855 |
CLogS : -3.983 |
H Acceptors : 6 |
TotalSurfaceArea : 177.28 |
Relative PSA : 0.37805 |
PolarSurfaceArea : 95.91 |
Druglikeness : -12.81 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : aromatic nitro |
Shape Index : 0.5625 |
Molecula Flexibility : 0.42059 |
Molecular Complexity : 0.76657 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |