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

• ChemBase ID: 266818
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c1(c2cc([N+](=O)[O-])ccc2[nH]c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C9H6N2O4/c12-9(13)7-4-10-8-2-1-5(11(14)15)3-6(7)8/h1-4,10H,(H,12,13)
• InChIKey: OOOJXNVTVWRZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5-nitro-1H-indole-3-carboxylic acid
• Synonyms: 5-nitro-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06203492
• PubChem SID: 164322728
• PubChem CID: 248136

CALCULATED PROPERTIES

• Acid pKa: 3.4782293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3430199
• LogD (pH = 7.4): -1.7121981
• Log P: 1.6695749
• Molar Refractivity: 51.7254 cm^3
• Polarizability: 19.77693 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%