4-carbamoyl-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 237032
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(cc(n(c1)C)C(=O)O)C(=O)N
• Canonical SMILES: NC(=O)c1cc(n(c1)C)C(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-9-3-4(6(8)10)2-5(9)7(11)12/h2-3H,1H3,(H2,8,10)(H,11,12)
• InChIKey: MFDNDVAWZIXTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-carbamoyl-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-carbamoyl-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD12924708
• PubChem SID: 164292942
• PubChem CID: 10352070

CALCULATED PROPERTIES

• Acid pKa: 3.3780255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.403547
• LogD (pH = 7.4): -3.7033367
• Log P: -0.29496968
• Molar Refractivity: 41.9256 cm^3
• Polarizability: 15.103153 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -0.126

Product Information

• Purity: 95%