Chemical : (2,5-dimethyl-3-nitrophenyl)acetonitrile
Casrn : 57411-95-7 |
MolName : (2,5-dimethyl-3-nitrophenyl)acetonitrile |
MolecularFormula : C10H10N2O2 |
Smiles : Cc1cc([N+]([O-])=O)c(C)c(CC#N)c1 |
InChI : InChI=1S/C10H10N2O2/c1-7-5-9(3-4-11)8(2)10(6-7)12(13)14/h5-6H,3H2,1-2H3 |
InChIK : ONEKRZQNJHXOGV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9c0f7b155dc8a171 |
TotalMolweight : 190.201 |
Molweight : 190.201 |
MonoisotopicMass : 190.074228 |
CLogP : 1.4309 |
CLogS : -3.415 |
H Acceptors : 4 |
TotalSurfaceArea : 156.92 |
Relative PSA : 0.28027 |
PolarSurfaceArea : 69.61 |
Druglikeness : -14.431 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : aromatic nitro |
Shape Index : 0.57143 |
Molecula Flexibility : 0.44483 |
Molecular Complexity : 0.68629 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |