Benzenepropanenitrile
PubChem CID: 12581
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| Compound Synonyms | 3-Phenylpropionitrile, 3-Phenylpropanenitrile, Benzenepropanenitrile, 645-59-0, HYDROCINNAMONITRILE, 2-Phenylethyl cyanide, Benzenepropionitrile, (2-Cyanoethyl)benzene, 3-Phenylpropiononitrile, Phenylpropionitrile, Phenethyl cyanide, Hydrocinnamique nitrile, MFCD00001961, NSC 16936, 1-Cyano-2-phenylethane, 1-Phenyl-2-cyanoethane, UNII-H2Y1JYN13Q, Benzenepropanitrile, EINECS 211-447-8, H2Y1JYN13Q, BRN 0636348, 3-phenyl-propionitrile, AI3-23733, beta-phenylpropionitrile, beta-Phenylethyl cyanide, beta-Phenyl propionitrile, NSC-16936, DTXSID4060949, CHEBI:85426, 4-09-00-01764 (Beilstein Handbook Reference), Benzylacetonitrile, MFCD31699963, Hydrocinnamique nitrile [French], phenylpropanonitrile, 3-phenypropionitrile, 3-phenylpropanonitril, b-Phenylethyl cyanide, b-Phenyl propionitrile, .beta.-Phenylpropionitrile, .beta.-Phenylethyl cyanide, .beta.-Phenyl propionitrile, 3-Phenylpropionitrile, 99%, SCHEMBL181108, DTXCID8044333, NSC16936, STL445674, AKOS000121591, BS-23134, SY049791, SY246292, NS00014934, P0611, EN300-21666, D91984, Q27158567, F0001-1748, Z104507980 |
|---|---|
| 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#CCCcccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Constituent of Brassica napus (rape seed) and Nasturtium officinale (water cress). Benzenepropanenitrile is found in brassicas, herbs and spices, and white mustard. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenylpropanenitrile |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.7 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9N |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACRWYXSKEHUQDB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | (2-Cyanoethyl)benzene, &beta, -phenyl propionitrile, &beta, -phenylethyl cyanide, &beta, -phenylpropionitrile, 1-Cyano-2-phenylethane, 2-Phenylethyl cyanide, 3-Phenylpropanenitrile, 3-Phenylpropanonitril, 3-Phenylpropionitrile, 3-Phenylpropiononitrile, Benzenepropanenitrile, Benzenepropanitrile, Benzenepropionitrile, beta-Phenyl propionitrile, beta-Phenylethyl cyanide, beta-Phenylpropionitrile, Hydrocinnamique nitrile, Hydrocinnamonitrile, Phenethyl cyanide, Phenylpropionitrile, 1-Phenyl-2-cyanoethane, Phenylpropanonitrile, b-Phenyl propionitrile, Β-phenyl propionitrile, b-Phenylethyl cyanide, Β-phenylethyl cyanide, 1-cyano-2-Phenylethane, 3-phenylpropionitrile, benzene propanenitrile, benzenepropanenitrile |
| Esol Class | Soluble |
| Functional Groups | CC#N |
| Compound Name | Benzenepropanenitrile |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0489035999999996 |
| Inchi | InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 |
| Smiles | C1=CC=C(C=C1)CCC#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616 - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699748 - 4. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699155 - 6. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all