methyl 3-nitro-2H-chromene-6-carboxylate

• ChemBase ID: 801387
• Molecular Formular: C11H9NO5
• Molecular Mass: 235.19286
• Monoisotopic Mass: 235.04807239
• SMILES: c1(ccc2OCC(=Cc2c1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)C=C(CO2)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO5/c1-16-11(13)7-2-3-10-8(4-7)5-9(6-17-10)12(14)15/h2-5H,6H2,1H3
• InChIKey: VNVXPHMUNSZLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitro-2H-chromene-6-carboxylate
• IUPAC Traditional name: methyl 3-nitro-2H-chromene-6-carboxylate
• Synonyms: METHYL 3-NITRO-2H-CHROMENE-6-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5264602
• LogD (pH = 7.4): 1.5264602
• Log P: 1.5264602
• Molar Refractivity: 58.6341 cm^3
• Polarizability: 22.051237 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%