methyl 7-oxo-3H,7H-chromeno[6,5-b]pyrrole-2-carboxylate

• ChemBase ID: 186991
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(cc2c3ccc(=O)oc3ccc2[nH]1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1)c1ccc(=O)oc1cc2
• InChI: InChI=1S/C13H9NO4/c1-17-13(16)10-6-8-7-2-5-12(15)18-11(7)4-3-9(8)14-10/h2-6,14H,1H3
• InChIKey: CJJRPHJDGQCFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3H,7H-chromeno[6,5-b]pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 7-oxo-3H-chromeno[6,5-b]pyrrole-2-carboxylate

Database IDs

• PubChem SID: 164242901
• PubChem CID: 933256

CALCULATED PROPERTIES

• Acid pKa: 11.426735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8055992
• LogD (pH = 7.4): 1.8055638
• Log P: 1.8055997
• Molar Refractivity: 64.5379 cm^3
• Polarizability: 25.333994 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: ~12% Linearly fused Isomers
• Classification: Rare Derivatives of Natural Compounds