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

• ChemBase ID: 251949
• Molecular Formular: C6H8N4O3
• Molecular Mass: 184.15272
• Monoisotopic Mass: 184.05964014
• SMILES: c1(cc(n(c1)C)C(=O)NN)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(n(c1)C)C(=O)NN
• InChI: InChI=1S/C6H8N4O3/c1-9-3-4(10(12)13)2-5(9)6(11)8-7/h2-3H,7H2,1H3,(H,8,11)
• InChIKey: PKCOVLHJXVUBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28494-50-0
• MDL Number: MFCD07843124
• PubChem SID: 164307859
• PubChem CID: 8934580

CALCULATED PROPERTIES

• Acid pKa: 14.0668125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3099443
• LogD (pH = 7.4): -0.3090555
• Log P: -0.3090441
• Molar Refractivity: 46.4782 cm^3
• Polarizability: 16.114515 Å^3
• Polar Surface Area: 105.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.155

Product Information

• Purity: 95%