3-(azepan-1-yl)propanenitrile

• ChemBase ID: 108994
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: N#CCCN1CCCCCC1
• Canonical SMILES: N#CCCN1CCCCCC1
• InChI: InChI=1S/C9H16N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-5,7-9H2
• InChIKey: GDQLRKPUJAWNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)propanenitrile
• IUPAC Traditional name: 3-(azepan-1-yl)propanenitrile
• Synonyms: 3-HEXAMETHYLENEIMINOPROPIONITRILE

Database IDs

• CAS Number: 937-51-9
• PubChem SID: 162094664
• PubChem CID: 70302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0537939
• LogD (pH = 7.4): 0.6848301
• Log P: 1.2580491
• Molar Refractivity: 46.4944 cm^3
• Polarizability: 17.949629 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209466

MP Biomedicals Rare Chemical collection