2-aminocyclohex-1-ene-1-carbonitrile

• ChemBase ID: 271163
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: C1(=C(N)CCCC1)C#N
• Canonical SMILES: N#CC1=C(N)CCCC1
• InChI: InChI=1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4,9H2
• InChIKey: PFIVIEDNXASHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminocyclohex-1-ene-1-carbonitrile
• IUPAC Traditional name: 2-aminocyclohex-1-ene-1-carbonitrile
• Synonyms: 2-aminocyclohex-1-ene-1-carbonitrile

Database IDs

• MDL Number: MFCD16046430
• PubChem SID: 164327073
• PubChem CID: 290175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4989829
• LogD (pH = 7.4): 0.50119615
• Log P: 0.50122446
• Molar Refractivity: 37.4049 cm^3
• Polarizability: 13.629092 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%