5-bromo-3-nitropyridine-2-carboxylic acid

• ChemBase ID: 63139
• Molecular Formular: C6H3BrN2O4
• Molecular Mass: 247.00302
• Monoisotopic Mass: 245.92761859
• SMILES: c1c(Br)cnc(c1[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(Br)cnc1C(=O)O
• InChI: InChI=1S/C6H3BrN2O4/c7-3-1-4(9(12)13)5(6(10)11)8-2-3/h1-2H,(H,10,11)
• InChIKey: NLHXGZDQNSRWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-nitropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-3-nitropyridine-2-carboxylic acid
• Synonyms: 5-Bromo-3-nitro-pyridine-2-carboxylic acid

Database IDs

• CAS Number: 954240-89-2
• MDL Number: MFCD08061307
• PubChem SID: 162028878
• PubChem CID: 45790029

CALCULATED PROPERTIES

• Acid pKa: 3.2622457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71155554
• LogD (pH = 7.4): -1.9262247
• Log P: 1.5077435
• Molar Refractivity: 45.7328 cm^3
• Polarizability: 17.00547 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%