3-methyl-5-nitro-1H-indole-2-carboxylic acid

• ChemBase ID: 30370
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1([nH]c2c(c1C)cc([N+](=O)[O-])cc2)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(C)c([nH]2)C(=O)O
• InChI: InChI=1S/C10H8N2O4/c1-5-7-4-6(12(15)16)2-3-8(7)11-9(5)10(13)14/h2-4,11H,1H3,(H,13,14)
• InChIKey: BUWLROXHVDVDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-nitro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-nitro-1H-indole-2-carboxylic acid
• Synonyms: 3-Methyl-5-nitro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD03011738
• PubChem SID: 160993677
• PubChem CID: 1078087

CALCULATED PROPERTIES

• Acid pKa: 3.4477453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.061146617
• LogD (pH = 7.4): -1.287345
• Log P: 2.1029973
• Molar Refractivity: 56.6441 cm^3
• Polarizability: 21.53299 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false