6-nitro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 802989
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: C1C(Oc2ccc(cc2C1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(O1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO5/c12-10(13)9-3-1-6-5-7(11(14)15)2-4-8(6)16-9/h2,4-5,9H,1,3H2,(H,12,13)
• InChIKey: ZFAWSUFYYPNQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 6-nitro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 6-NITROCHROMANE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.7469084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7567015
• LogD (pH = 7.4): -1.5680214
• Log P: 1.9299555
• Molar Refractivity: 52.5822 cm^3
• Polarizability: 20.165873 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%