Chemical : (2,5-Dichloroanilino)ethenetricarbonitrile
Casrn : 106484-97-3 |
MolName : (2,5-Dichloroanilino)ethenetricarbonitrile |
MolecularFormula : C11H4N4Cl2 |
Smiles : N#CC(C#N)=C(C#N)Nc(cc(cc1)Cl)c1Cl |
InChI : InChI=1S/C11H4Cl2N4/c12-8-1-2-9(13)10(3-8)17-11(6-16)7(4-14)5-15/h1-3,17H |
InChIK : SCMCIRPRWFGYNK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5193e2b363277437 |
TotalMolweight : 263.087 |
Molweight : 263.087 |
MonoisotopicMass : 261.9813 |
CLogP : 2.6847 |
CLogS : -4.766 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 203.61 |
Relative PSA : 0.25608 |
PolarSurfaceArea : 83.4 |
Druglikeness : -9.5283 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : twice activated DB; 1,1-dinitril |
Shape Index : 0.52941 |
Molecula Flexibility : 0.3192 |
Molecular Complexity : 0.69646 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |