7-hydroxy-3-(4-nitrophenoxy)-4H-chromen-4-one

• ChemBase ID: 200224
• Molecular Formular: C15H9NO6
• Molecular Mass: 299.23506
• Monoisotopic Mass: 299.04298701
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H9NO6/c17-10-3-6-12-13(7-10)21-8-14(15(12)18)22-11-4-1-9(2-5-11)16(19)20/h1-8,17H
• InChIKey: UTXKAQHACDWHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-nitrophenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-nitrophenoxy)chromen-4-one

Database IDs

• PubChem SID: 164256134
• PubChem CID: 5417176

CALCULATED PROPERTIES

• Acid pKa: 6.3330674
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.803867
• LogD (pH = 7.4): 1.7949079
• Log P: 2.8629277
• Molar Refractivity: 76.821 cm^3
• Polarizability: 28.426117 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds