ethyl 8-amino-7-oxo-3H,7H-chromeno[6,5-b]pyrrole-2-carboxylate

• ChemBase ID: 191975
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c1(cc2c3cc(c(=O)oc3ccc2[nH]1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)c1cc(N)c(=O)oc1cc2
• InChI: InChI=1S/C14H12N2O4/c1-2-19-14(18)11-6-7-8-5-9(15)13(17)20-12(8)4-3-10(7)16-11/h3-6,16H,2,15H2,1H3
• InChIKey: ZCBIWKQUGIPZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-amino-7-oxo-3H,7H-chromeno[6,5-b]pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 8-amino-7-oxo-3H-chromeno[6,5-b]pyrrole-2-carboxylate

Database IDs

• PubChem SID: 164247885
• PubChem CID: 906012

CALCULATED PROPERTIES

• Acid pKa: 11.317407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2784017
• LogD (pH = 7.4): 1.2783563
• Log P: 1.2784024
• Molar Refractivity: 72.9114 cm^3
• Polarizability: 28.315115 Å^3
• Polar Surface Area: 94.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds