3-(2-nitrophenoxy)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 184279
• Molecular Formular: C17H11NO7
• Molecular Mass: 341.27174
• Monoisotopic Mass: 341.0535517
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)Oc1c([N+](=O)[O-])cccc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H11NO7/c1-10(19)24-11-6-7-12-15(8-11)23-9-16(17(12)20)25-14-5-3-2-4-13(14)18(21)22/h2-9H,1H3
• InChIKey: RALBTYUFRQPFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitrophenoxy)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(2-nitrophenoxy)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164240189
• PubChem CID: 728401

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.773754
• LogD (pH = 7.4): 2.773754
• Log P: 2.773754
• Molar Refractivity: 85.9725 cm^3
• Polarizability: 32.27825 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds