Chemical : (2-Chloro-4-nitrophenyl)(phenyl)acetonitrile
Casrn : 83783-67-9 |
MolName : (2-Chloro-4-nitrophenyl)(phenyl)acetonitrile |
MolecularFormula : C14H9N2O2Cl |
Smiles : N#CC(c1ccccc1)c(ccc([N+]([O-])=O)c1)c1Cl |
InChI : InChI=1S/C14H9ClN2O2/c15-14-8-11(17(18)19)6-7-12(14)13(9-16)10-4-2-1-3-5-10/h1-8,13H/t13-/m0/s1 |
InChIK : UGUGQRBDGGRJER-ZDUSSCGKSA-N |
CanonicalSyTyLFy : 2725175788befb2a |
TotalMolweight : 272.69 |
Molweight : 272.69 |
MonoisotopicMass : 272.035255 |
CLogP : 2.8767 |
CLogS : -4.612 |
H Acceptors : 4 |
TotalSurfaceArea : 206.32 |
Relative PSA : 0.21316 |
PolarSurfaceArea : 69.61 |
Druglikeness : -10.644 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.57895 |
Molecula Flexibility : 0.34531 |
Molecular Complexity : 0.74577 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |