7-nitro-2H-1,3-benzodioxole-5-carboxylic acid

• ChemBase ID: 248236
• Molecular Formular: C8H5NO6
• Molecular Mass: 211.1284
• Monoisotopic Mass: 211.01168689
• SMILES: c1([N+](=O)[O-])c2c(cc(c1)C(=O)O)OCO2
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1OCO2)C(=O)O
• InChI: InChI=1S/C8H5NO6/c10-8(11)4-1-5(9(12)13)7-6(2-4)14-3-15-7/h1-2H,3H2,(H,10,11)
• InChIKey: AKXGHFHZVBDAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2H-1,3-benzodioxole-5-carboxylic acid
• IUPAC Traditional name: 7-nitro-2H-1,3-benzodioxole-5-carboxylic acid
• Synonyms: 7-nitro-2H-1,3-benzodioxole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12173032
• PubChem SID: 164304146
• PubChem CID: 18388235

CALCULATED PROPERTIES

• Acid pKa: 3.7407842
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.56535596
• LogD (pH = 7.4): -2.094533
• Log P: 1.1940464
• Molar Refractivity: 46.4058 cm^3
• Polarizability: 17.29136 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.934

Product Information

• Purity: 95%