3-(1-aminocyclopropyl)benzonitrile

• ChemBase ID: 240367
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: C1(CC1)(c1cc(C#N)ccc1)N
• Canonical SMILES: N#Cc1cccc(c1)C1(N)CC1
• InChI: InChI=1S/C10H10N2/c11-7-8-2-1-3-9(6-8)10(12)4-5-10/h1-3,6H,4-5,12H2
• InChIKey: BZORZKOZFHXDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminocyclopropyl)benzonitrile
• IUPAC Traditional name: 3-(1-aminocyclopropyl)benzonitrile
• Synonyms: 3-(1-aminocyclopropyl)benzonitrile

Database IDs

• MDL Number: MFCD11616355
• PubChem SID: 164296277
• PubChem CID: 11275150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6362576
• LogD (pH = 7.4): -0.6435369
• Log P: 1.3444437
• Molar Refractivity: 47.3538 cm^3
• Polarizability: 18.491165 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%