6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

• ChemBase ID: 234832
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: c1(c([N+](=O)[O-])ccc2c1OCCO2)C(=O)O
• Canonical SMILES: OC(=O)c1c2OCCOc2ccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO6/c11-9(12)7-5(10(13)14)1-2-6-8(7)16-4-3-15-6/h1-2H,3-4H2,(H,11,12)
• InChIKey: SXCQEJNBRGOPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• IUPAC Traditional name: 6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• Synonyms: 6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Database IDs

• MDL Number: MFCD22056322
• PubChem SID: 164290742
• PubChem CID: 12464531

CALCULATED PROPERTIES

• Acid pKa: 1.687902
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2632828
• LogD (pH = 7.4): -2.4426804
• Log P: 1.0839454
• Molar Refractivity: 51.5963 cm^3
• Polarizability: 19.095528 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.523

Product Information

• Purity: 95%