2-Phenylpropionitrile
PubChem CID: 15761
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| Compound Synonyms | 2-Phenylpropanenitrile, 1823-91-2, 2-PHENYLPROPIONITRILE, alpha-Methylphenylacetonitrile, Hydratroponitrile, alpha-Methylbenzyl cyanide, Benzeneacetonitrile, alpha-methyl-, Benzeneacetonitrile, .alpha.-methyl-, MFCD00001871, 2-Phenylpropyl nitrile, .alpha.-Cyanoethylbenzene, EINECS 217-354-9, NSC 11264, NSC 37485, .alpha.-Phenylpropionitrile, .alpha.-Phenylethyl cyanide, .alpha.-Methylbenzyl cyanide, AI3-07025, .alpha.-Methylphenylacetonitrile, .alpha.-Methylbenzeneacetonitrile, DTXSID10870913, a-methylbenzylcyanide, 2-Phenylpropiononitrile, alpha-Phenylpropionitrile, alpha-Phenylethyl cyanide, Benzeneacetonitrile, ?-methyl-, a-methylbenzyl cyanide, alpha-Cyanoethylbenzene, 2-phenyl propionitrile, 2-phenyl-propionitrile, , A-Methylbenzyl cyanide, alpha-methylbenzylcyanide, PhCH(CN)CH3, A-Methylphenylacetonitrile, METHYLBENZYL CYANIDE, alpha -Methylbenzyl cyanide, alpha-Methylbenzeneacetonitrile, SCHEMBL156029, alpha-Methylbenzyl cyanide, 96%, DTXCID30818594, NSC11264, NSC37485, NSC-11264, NSC-37485, AKOS004901366, AS-47372, SY048472, CS-0218001, NS00046373, P0860, EN300-97128, F13479 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCcccccc6))))))C#N |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylpropanenitrile |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9N |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NVAOLENBKNECGF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-phenylpropionitrile |
| Esol Class | Soluble |
| Functional Groups | CC#N |
| Compound Name | 2-Phenylpropionitrile |
| Exact Mass | 131.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 131.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 131.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3 |
| Smiles | CC(C#N)C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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