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

• ChemBase ID: 192412
• Molecular Formular: C14H10N2O6
• Molecular Mass: 302.239
• Monoisotopic Mass: 302.05388605
• SMILES: c1([N+](=O)[O-])c(=O)oc2c(c1)c1cc([nH]c1cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)c1cc([N+](=O)[O-])c(=O)oc1cc2
• InChI: InChI=1S/C14H10N2O6/c1-2-21-13(17)10-5-7-8-6-11(16(19)20)14(18)22-12(8)4-3-9(7)15-10/h3-6,15H,2H2,1H3
• InChIKey: SXXNEOARUAKMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248322
• PubChem CID: 906182

CALCULATED PROPERTIES

• Acid pKa: 11.109269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9233949
• LogD (pH = 7.4): 1.9233215
• Log P: 1.9233959
• Molar Refractivity: 75.5802 cm^3
• Polarizability: 29.14773 Å^3
• Polar Surface Area: 114.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds