3-aminocyclopent-2-en-1-one

• ChemBase ID: 123268
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C1=C(N)CCC1=O
• Canonical SMILES: NC1=CC(=O)CC1
• InChI: InChI=1S/C5H7NO/c6-4-1-2-5(7)3-4/h3H,1-2,6H2
• InChIKey: LSROXAYPMFICCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminocyclopent-2-en-1-one
• IUPAC Traditional name: 3-aminocyclopent-2-en-1-one
• Synonyms: 3-aminocyclopent-2-enone

Database IDs

• PubChem SID: 162217621
• PubChem CID: 12291440

CALCULATED PROPERTIES

• Acid pKa: 17.279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6451094
• LogD (pH = 7.4): -0.4261343
• Log P: -0.4224862
• Molar Refractivity: 28.4435 cm^3
• Polarizability: 10.183695 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true