cyclopent-3-ene-1-carboxamide

• ChemBase ID: 75471
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: O=C(C1CC=CC1)N
• Canonical SMILES: NC(=O)C1CC=CC1
• InChI: InChI=1S/C6H9NO/c7-6(8)5-3-1-2-4-5/h1-2,5H,3-4H2,(H2,7,8)
• InChIKey: XVPVECZALBQBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopent-3-ene-1-carboxamide
• IUPAC Traditional name: cyclopent-3-ene-1-carboxamide
• Synonyms: Cyclopent-3-ene-1-carboxamide 95%

Database IDs

• CAS Number: 50494-42-3
• MDL Number: MFCD09475822
• PubChem SID: 162040389
• PubChem CID: 26369821

CALCULATED PROPERTIES

• Acid pKa: 16.589994
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.27672336
• LogD (pH = 7.4): 0.27672356
• Log P: 0.27672356
• Molar Refractivity: 32.1837 cm^3
• Polarizability: 12.020745 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold