4-bromo-5-nitro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 259136
• Molecular Formular: C5H3BrN2O4
• Molecular Mass: 234.99232
• Monoisotopic Mass: 233.92761859
• SMILES: c1([nH]c(cc1Br)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1[nH]c(cc1Br)C(=O)O
• InChI: InChI=1S/C5H3BrN2O4/c6-2-1-3(5(9)10)7-4(2)8(11)12/h1,7H,(H,9,10)
• InChIKey: AKWUJHJMCIYFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-nitro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-5-nitro-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-bromo-5-nitro-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11857955
• PubChem SID: 164315046
• PubChem CID: 39870988

CALCULATED PROPERTIES

• Acid pKa: 3.4027593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.017572919
• LogD (pH = 7.4): -0.12217134
• Log P: 1.4287418
• Molar Refractivity: 42.1513 cm^3
• Polarizability: 15.685707 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%