4-nitro-1H-indole-3-carboxylic acid

• ChemBase ID: 244767
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c1(c2c([N+](=O)[O-])cccc2[nH]c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(c[nH]2)C(=O)O
• InChI: InChI=1S/C9H6N2O4/c12-9(13)5-4-10-6-2-1-3-7(8(5)6)11(14)15/h1-4,10H,(H,12,13)
• InChIKey: BYWPORVVGREGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 4-nitro-1H-indole-3-carboxylic acid
• Synonyms: 4-nitro-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07776774
• PubChem SID: 164300677
• PubChem CID: 14547789

CALCULATED PROPERTIES

• Acid pKa: 3.4786913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34257567
• LogD (pH = 7.4): -1.7120541
• Log P: 1.6695749
• Molar Refractivity: 51.7254 cm^3
• Polarizability: 19.784388 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%