2-aminocyclopent-1-ene-1-carbonitrile

• ChemBase ID: 91423
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: NC1=C(CCC1)C#N
• Canonical SMILES: N#CC1=C(N)CCC1
• InChI: InChI=1S/C6H8N2/c7-4-5-2-1-3-6(5)8/h1-3,8H2
• InChIKey: NSMYBPIHVACKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminocyclopent-1-ene-1-carbonitrile
• IUPAC Traditional name: 2-aminocyclopent-1-ene-1-carbonitrile
• Synonyms: 1-Amino-2-cyanocyclopent-1-ene; 2-Aminocyclopent-1-ene-1-carbonitrile; 2-aminocyclopent-1-enecarbonitrile

Database IDs

• CAS Number: 2941-23-3
• MDL Number: MFCD00517551
• PubChem SID: 162078122
• PubChem CID: 287275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0544166
• LogD (pH = 7.4): 0.05662754
• Log P: 0.0566558
• Molar Refractivity: 32.8039 cm^3
• Polarizability: 11.7882395 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C; 148°C
• Partition Coefficient: 0.078
• Hydrophobicity(logP): 1.087

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 95+%