3-amino-1-oxo-5,6,7,7a-tetrahydro-1H-pyrrolizine-2-carbonitrile

• ChemBase ID: 280185
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: C1(=C(N2C(C1=O)CCC2)N)C#N
• Canonical SMILES: N#CC1=C(N)N2C(C1=O)CCC2
• InChI: InChI=1S/C8H9N3O/c9-4-5-7(12)6-2-1-3-11(6)8(5)10/h6H,1-3,10H2
• InChIKey: FBCQNOAPCDHJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-oxo-5,6,7,7a-tetrahydro-1H-pyrrolizine-2-carbonitrile
• IUPAC Traditional name: 3-amino-1-oxo-5,6,7,7a-tetrahydropyrrolizine-2-carbonitrile
• Synonyms: 3-amino-1-oxo-5,6,7,7a-tetrahydro-1H-pyrrolizine-2-carbonitrile

Database IDs

• MDL Number: MFCD09390006
• PubChem SID: 180665716
• PubChem CID: 16228845

CALCULATED PROPERTIES

• Acid pKa: 0.5819229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2726419
• LogD (pH = 7.4): -2.4972305
• Log P: 0.22244982
• Molar Refractivity: 53.2638 cm^3
• Polarizability: 15.997866 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.031

Product Information

• Purity: 95%