1-[(3-bromothiophen-2-yl)methyl]-4-nitro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 241452
• Molecular Formular: C10H7BrN2O4S
• Molecular Mass: 331.14258
• Monoisotopic Mass: 329.93098971
• SMILES: c1(cc(n(c1)Cc1c(ccs1)Br)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc(cn1Cc1sccc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C10H7BrN2O4S/c11-7-1-2-18-9(7)5-12-4-6(13(16)17)3-8(12)10(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: ZMNZCSAZSUZYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromothiophen-2-yl)methyl]-4-nitro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-[(3-bromothiophen-2-yl)methyl]-4-nitropyrrole-2-carboxylic acid
• Synonyms: 1-[(3-bromothiophen-2-yl)methyl]-4-nitro-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD16519872
• PubChem SID: 164297362
• PubChem CID: 61728476

CALCULATED PROPERTIES

• Acid pKa: 3.3467698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0620985
• LogD (pH = 7.4): -0.21528512
• Log P: 3.2004814
• Molar Refractivity: 69.2972 cm^3
• Polarizability: 25.482489 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 3.074

Product Information

• Purity: 95%