1-methyl-4-nitro-1H-pyrrole-2-carboxamide

• ChemBase ID: 252815
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1(cc(n(c1)C)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn(c(c1)C(=O)N)C
• InChI: InChI=1S/C6H7N3O3/c1-8-3-4(9(11)12)2-5(8)6(7)10/h2-3H,1H3,(H2,7,10)
• InChIKey: FMCZMALQWCUZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-methyl-4-nitropyrrole-2-carboxamide
• Synonyms: 1-methyl-4-nitro-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD08691159
• PubChem SID: 164308725
• PubChem CID: 16227444

CALCULATED PROPERTIES

• Acid pKa: 14.157723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.012568421
• LogD (pH = 7.4): -0.012568331
• Log P: -0.012568398
• Molar Refractivity: 41.9941 cm^3
• Polarizability: 14.682144 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.291

Product Information

• Purity: 95%