3-amino-1-oxo-1H,4aH,5H,6H,7H,8H,8aH,9H,9aH-cyclohexa[b]pyrrolizine-2-carbonitrile

• ChemBase ID: 280206
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: N12C(=C(C(=O)C1CC1C2CCCC1)C#N)N
• Canonical SMILES: N#CC1=C(N)N2C(C1=O)CC1C2CCCC1
• InChI: InChI=1S/C12H15N3O/c13-6-8-11(16)10-5-7-3-1-2-4-9(7)15(10)12(8)14/h7,9-10H,1-5,14H2
• InChIKey: VRRCVZPVXSQIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-oxo-1H,4aH,5H,6H,7H,8H,8aH,9H,9aH-cyclohexa[b]pyrrolizine-2-carbonitrile
• IUPAC Traditional name: 3-amino-1-oxo-4aH,5H,6H,7H,8H,8aH,9H,9aH-cyclohexa[b]pyrrolizine-2-carbonitrile
• Synonyms: 3-amino-1-oxo-4a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[1,2-a]indole-2-carbonitrile

Database IDs

• MDL Number: MFCD09702220
• PubChem SID: 180665737
• PubChem CID: 16228858

CALCULATED PROPERTIES

• Acid pKa: 0.4044043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79312056
• LogD (pH = 7.4): -1.31137
• Log P: -0.7723845
• Molar Refractivity: 69.477 cm^3
• Polarizability: 22.609215 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%