2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrrol-4-one

• ChemBase ID: 246860
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c12c(c[nH]c2)CCCCC1=O
• Canonical SMILES: O=C1CCCCc2c1c[nH]c2
• InChI: InChI=1S/C9H11NO/c11-9-4-2-1-3-7-5-10-6-8(7)9/h5-6,10H,1-4H2
• InChIKey: SYCVQHYPPFTNAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrrol-4-one
• IUPAC Traditional name: 2H,5H,6H,7H,8H-cyclohepta[c]pyrrol-4-one
• Synonyms: 2H,4H,5H,6H,7H,8H-cyclohepta[c]pyrrol-4-one

Database IDs

• MDL Number: MFCD19224491
• PubChem SID: 164302770
• PubChem CID: 55300492

CALCULATED PROPERTIES

• Acid pKa: 15.678703
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8055774
• LogD (pH = 7.4): 1.8055774
• Log P: 1.8055774
• Molar Refractivity: 43.6865 cm^3
• Polarizability: 16.490602 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%