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

• ChemBase ID: 251751
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c1(c[nH]c2c1ccc([N+](=O)[O-])c2)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]cc2C(=O)O
• InChI: InChI=1S/C9H6N2O4/c12-9(13)7-4-10-8-3-5(11(14)15)1-2-6(7)8/h1-4,10H,(H,12,13)
• InChIKey: MWFVAHOPRCFNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 6-nitro-1H-indole-3-carboxylic acid
• Synonyms: 6-nitro-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 10242-03-2
• MDL Number: MFCD07779489
• PubChem SID: 164307661
• PubChem CID: 256099

CALCULATED PROPERTIES

• Acid pKa: 3.514928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3077406
• LogD (pH = 7.4): -1.7012309
• Log P: 1.6695749
• Molar Refractivity: 50.7212 cm^3
• Polarizability: 19.780201 Å^3
• Polar Surface Area: 96.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%; 95+%