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

• ChemBase ID: 186685
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1(cc2c3ccc(=O)oc3ccc2[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)c1ccc(=O)oc1cc2
• InChI: InChI=1S/C14H11NO4/c1-2-18-14(17)11-7-9-8-3-6-13(16)19-12(8)5-4-10(9)15-11/h3-7,15H,2H2,1H3
• InChIKey: PMHAJYAWNDZARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242595
• PubChem CID: 933116

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.420867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1624072
• LogD (pH = 7.4): 2.1623714
• Log P: 2.1624076
• Molar Refractivity: 69.2865 cm^3
• Polarizability: 27.173275 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds