Benzenepropanenitrile
precursor
Showing entry for Benzenepropanenitrile
Identification
- PhytoHub ID
- PHUB002856
- Name
- Benzenepropanenitrile
- Systematic Name
- Not Available
- Synonyms
- 3-Phenylpropionitrile
- CAS Number
- 645-59-0
- Average Mass
- 131.178
- Monoisotopic Mass
- 131.073499294
- Chemical Formula
- C9H9N
- IUPAC Name
- Not Available
- InChI Key
- ACRWYXSKEHUQDB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
- SMILES
N#CCCC1=CC=CC=C1
- Structure
Structure for Benzenepropanenitrile
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available