1-[2-amino-4-(prop-1-en-2-yl)cyclopent-1-en-1-yl]ethan-1-one

• ChemBase ID: 181840
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C1(=C(CC(C1)C(=C)C)N)C(=O)C
• Canonical SMILES: CC(=C)C1CC(=C(C1)N)C(=O)C
• InChI: InChI=1S/C10H15NO/c1-6(2)8-4-9(7(3)12)10(11)5-8/h8H,1,4-5,11H2,2-3H3
• InChIKey: CPSNYJIBUBJXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-4-(prop-1-en-2-yl)cyclopent-1-en-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-amino-4-(prop-1-en-2-yl)cyclopent-1-en-1-yl]ethanone

Database IDs

• PubChem SID: 164237750
• PubChem CID: 3702160

CALCULATED PROPERTIES

• Acid pKa: 19.21076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6563187
• LogD (pH = 7.4): 0.8298964
• Log P: 0.8326268
• Molar Refractivity: 50.8514 cm^3
• Polarizability: 19.147179 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds