5-nitro-4-propanoyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 238053
• Molecular Formular: C8H8N2O5
• Molecular Mass: 212.15952
• Monoisotopic Mass: 212.04332137
• SMILES: c1(c(cc([nH]1)C(=O)O)C(=O)CC)[N+](=O)[O-]
• Canonical SMILES: CCC(=O)c1cc([nH]c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H8N2O5/c1-2-6(11)4-3-5(8(12)13)9-7(4)10(14)15/h3,9H,2H2,1H3,(H,12,13)
• InChIKey: BCRKIVCGXCZUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-4-propanoyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-nitro-4-propanoyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-nitro-4-propanoyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22391956
• PubChem SID: 164293963
• PubChem CID: 71756075

CALCULATED PROPERTIES

• Acid pKa: 2.8848429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6766645
• LogD (pH = 7.4): -3.2507246
• Log P: 0.91817254
• Molar Refractivity: 49.5582 cm^3
• Polarizability: 18.080273 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%