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

• ChemBase ID: 45159
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: c1([N+](=O)[O-])cc([nH]c1)C(=O)NN
• Canonical SMILES: [O-][N+](=O)c1cc([nH]c1)C(=O)NN
• InChI: InChI=1S/C5H6N4O3/c6-8-5(10)4-1-3(2-7-4)9(11)12/h1-2,7H,6H2,(H,8,10)
• InChIKey: ZBSOAZSDZAQXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28494-48-6
• MDL Number: MFCD07339177
• PubChem SID: 162049922
• PubChem CID: 7130598

CALCULATED PROPERTIES

• Acid pKa: 8.926719
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.53380466
• LogD (pH = 7.4): -0.54498786
• Log P: -0.53272015
• Molar Refractivity: 41.5815 cm^3
• Polarizability: 14.383425 Å^3
• Polar Surface Area: 116.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282°C; 286 - 288 °C; 286-288°C
• Hydrophobicity(logP): -0.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%