3H,7H-chromeno[6,5-b]pyrrol-7-one

• ChemBase ID: 192065
• Molecular Formular: C11H7NO2
• Molecular Mass: 185.17878
• Monoisotopic Mass: 185.04767847
• SMILES: c12ccc(=O)oc1ccc1c2cc[nH]1
• Canonical SMILES: O=c1ccc2c(o1)ccc1c2cc[nH]1
• InChI: InChI=1S/C11H7NO2/c13-11-4-1-8-7-5-6-12-9(7)2-3-10(8)14-11/h1-6,12H
• InChIKey: WQSMJZORBLAGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,7H-chromeno[6,5-b]pyrrol-7-one
• IUPAC Traditional name: 3H-chromeno[6,5-b]pyrrol-7-one

Database IDs

• PubChem SID: 164247975
• PubChem CID: 906062

CALCULATED PROPERTIES

• Acid pKa: 16.607126
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8821216
• LogD (pH = 7.4): 1.8821216
• Log P: 1.8821216
• Molar Refractivity: 52.6351 cm^3
• Polarizability: 20.910622 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds