Benzonitrile
PubChem CID: 7505
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| Compound Synonyms | BENZONITRILE, 100-47-0, Cyanobenzene, Phenyl cyanide, Benzenenitrile, Benzoic acid nitrile, Benzene, cyano-, Benzenecarbonitrile, Phenylcyanide, Fenylkyanid, benzonitril, Fenylkyanid [Czech], NSC 8039, HSDB 45, CCRIS 3184, AI3-24184, UNII-9V9APP5H5S, EINECS 202-855-7, 9V9APP5H5S, UN2224, C6H5-CN, DTXSID7021491, CHEBI:27991, NSC-8039, MFCD00001770, DTXCID001491, EC 202-855-7, Benzonitrile [UN2224] [Poison], CAS-100-47-0, benzo nitrile, 4-cyanobenzene, benzonitrile solvent, WLN: NCR, BENZONITRILE [MI], bmse000284, BENZONITRILE [HSDB], SCHEMBL6640, MLS002454387, CHEMBL15819, NSC8039, Benzonitrile, anhydrous, >=99%, HMS3039F17, Benzonitrile, for HPLC, 99.9%, Tox21_201982, Tox21_302979, Benzonitrile, ReagentPlus(R), 99%, STK398186, AKOS000120125, FB37895, UN 2224, NCGC00091747-01, NCGC00091747-02, NCGC00256387-01, NCGC00259531-01, LS-13256, SMR001372003, B0082, NS00010846, EN300-19362, C09814, Q412567, F1908-0163, Z104473628, 202-855-7 |
|---|---|
| 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#Ccccccc6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzonitriles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzonitrile |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H5N |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JFDZBHWFFUWGJE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | benzonitrile |
| Esol Class | Soluble |
| Functional Groups | cC#N |
| Compound Name | Benzonitrile |
| Exact Mass | 103.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 103.042 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 103.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H |
| Smiles | C1=CC=C(C=C1)C#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Adansonia Digitata (Plant) Rel Props:Reference:https://doi.org/10.1016/j.lwt.2018.03.014 - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698278 - 3. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958544