2-amino-3,3-dimethylcyclopent-1-ene-1-carbonitrile

• ChemBase ID: 237253
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: C1(=C(C#N)CCC1(C)C)N
• Canonical SMILES: N#CC1=C(N)C(CC1)(C)C
• InChI: InChI=1S/C8H12N2/c1-8(2)4-3-6(5-9)7(8)10/h3-4,10H2,1-2H3
• InChIKey: KHIAKCIMIJQSIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3-dimethylcyclopent-1-ene-1-carbonitrile
• IUPAC Traditional name: 2-amino-3,3-dimethylcyclopent-1-ene-1-carbonitrile
• Synonyms: 2-amino-3,3-dimethylcyclopent-1-ene-1-carbonitrile

Database IDs

• MDL Number: MFCD19206705
• PubChem SID: 164293163
• PubChem CID: 287237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7982773
• LogD (pH = 7.4): 0.7996124
• Log P: 0.79962945
• Molar Refractivity: 41.6736 cm^3
• Polarizability: 15.471282 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%