1-methyl-5-nitro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 251953
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1(n(c(cc1)C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccc(n1C)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O4/c1-7-4(6(9)10)2-3-5(7)8(11)12/h2-3H,1H3,(H,9,10)
• InChIKey: FLRXGGRRZQMJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-nitropyrrole-2-carboxylic acid
• Synonyms: 1-methyl-5-nitro-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD07838488
• PubChem SID: 164307863
• PubChem CID: 8893267

CALCULATED PROPERTIES

• Acid pKa: 3.3324933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2683108
• LogD (pH = 7.4): -2.535348
• Log P: 0.8836652
• Molar Refractivity: 39.4252 cm^3
• Polarizability: 14.232708 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.245

Product Information

• Purity: 95%