Cinnamonitrile
PubChem CID: 1550846
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| Compound Synonyms | Cinnamonitrile, 1885-38-7, trans-Cinnamonitrile, 3-Phenylacrylonitrile, Styryl cyanide, 4360-47-8, (E)-Cinnamonitrile, Cinnamyl nitrile, 2-Propenenitrile, 3-phenyl-, (2E)-, Cinnamonitrile, (E)-, beta-Cyanostyrene, 3-Phenyl-2-propenenitrile, (E)-3-Phenylprop-2-enenitrile, (2E)-3-phenylprop-2-enenitrile, 1-cyano-2-phenylethene, 1-Cyano-2-phenylethylene, Acrylonitrile, 3-phenyl-, Cinnamalva, (E)-3-Phenylacrylonitrile, beta-Phenylacrylonitrile, 2-Propenenitrile, 3-phenyl-, (E)-, 2-Propenenitrile, 3-phenyl-, .beta.-Cyanostyrene, EINECS 224-441-5, H475UV3WWH, NSC 42118, NSC 49137, BRN 1209545, DTXSID8044385, trans-3-Phenyl-2-propenenitrile, AI3-28397, NSC 77496, NSC-42118, NSC-49137, NSC-77496, trans-3-Phenylpropenonitrile, 3-PHENYLPROPENENITRILE, DTXCID6024385, trans-.beta.-Phenylacrylonitrile, .BETA.-PHENYLACRYLONITRILE, 0-09-00-00589 (Beilstein Handbook Reference), MFCD00001930, WLN: NC1U1R, Cinnamonitrilee, Cinnamonitrile pred. trans, Cinnamonitrile,cis + trans, UNII-H475UV3WWH, trans-beta-Phenylacrylonitrile, EINECS 217-552-5, Cinnamonitrile, 97%, (E)3-Phenylacrylonitrile, 2-Propenenitrile, (E)-, (E)-3-Phenylpropenenitrile, 3-trans-phenyl-acrylonitrile, SCHEMBL23599, CHEMBL2387747, ZWKNLRXFUTWSOY-QPJJXVBHSA-, (2E)-3-Phenyl-2-propenenitrile, CINNAMONITRILE, CIS + TRANS, NSC42118, NSC49137, NSC77496, Tox21_303789, (2E)-3-Phenyl-2-propenenitrile #, STL563894, AKOS000304447, NCGC00357077-01, 7520-75-4, DS-10164, CAS-1885-38-7, CS-0166766, NS00010750, NS00127374, EN300-25436, EN300-1703974, Q27279623, F0001-0677, InChI=1/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+, 217-552-5, 224-441-5 |
|---|---|
| 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 | Aminoacids |
| Deep Smiles | N#C/C=C/cccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-phenylprop-2-enenitrile |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H7N |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZWKNLRXFUTWSOY-QPJJXVBHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cinnamonitrile |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C#N |
| Compound Name | Cinnamonitrile |
| Exact Mass | 129.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 129.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 129.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+ |
| Smiles | C1=CC=C(C=C1)/C=C/C#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493