3-methyl-7-nitro-1H-indole-2-carboxylic acid

• ChemBase ID: 30371
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c12[nH]c(c(c2cccc1[N+](=O)[O-])C)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc2c1[nH]c(c2C)C(=O)O
• InChI: InChI=1S/C10H8N2O4/c1-5-6-3-2-4-7(12(15)16)9(6)11-8(5)10(13)14/h2-4,11H,1H3,(H,13,14)
• InChIKey: JMTOUTBAWYYGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-nitro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-7-nitro-1H-indole-2-carboxylic acid
• Synonyms: 3-Methyl-7-nitro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD03011739
• PubChem SID: 160993678
• PubChem CID: 1078088

CALCULATED PROPERTIES

• Acid pKa: 3.419021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.033623382
• LogD (pH = 7.4): -1.2950279
• Log P: 2.1029973
• Molar Refractivity: 56.6441 cm^3
• Polarizability: 21.540062 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