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

• ChemBase ID: 251270
• Molecular Formular: C8H5NO6
• Molecular Mass: 211.1284
• Monoisotopic Mass: 211.01168689
• SMILES: c1(c([N+](=O)[O-])cc2c(c1)OCO2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2OCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO6/c10-8(11)4-1-6-7(15-3-14-6)2-5(4)9(12)13/h1-2H,3H2,(H,10,11)
• InChIKey: XQJWBDDLVCMLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2H-1,3-benzodioxole-5-carboxylic acid
• IUPAC Traditional name: 6-nitro-2H-1,3-benzodioxole-5-carboxylic acid
• Synonyms: 6-nitro-1,3-benzodioxole-5-carboxylic acid

Database IDs

• CAS Number: 716-32-5
• MDL Number: MFCD06203148
• PubChem SID: 164307180
• PubChem CID: 246435

CALCULATED PROPERTIES

• Acid pKa: 1.6562629
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.163761
• LogD (pH = 7.4): -2.3327785
• Log P: 1.1940464
• Molar Refractivity: 45.4016 cm^3
• Polarizability: 17.291882 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.964

Product Information

• Purity: 95%; 98%