2-methyl-5-nitro-1H-indole-3-carbaldehyde

• ChemBase ID: 10116
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: [nH]1c(c(c2c1ccc(c2)[N+](=O)[O-])C=O)C
• Canonical SMILES: O=Cc1c(C)[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O3/c1-6-9(5-13)8-4-7(12(14)15)2-3-10(8)11-6/h2-5,11H,1H3
• InChIKey: IKBFYOQMSYXGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-methyl-5-nitro-1H-indole-3-carbaldehyde
• Synonyms: 3-Formyl-2-methyl-5-nitroindole; 2-Methyl-5-nitroindole-3-carboxaldehyde; 3-Formyl-2-methyl-5-nitroindole

Database IDs

• CAS Number: 3558-17-6
• MDL Number: MFCD00216481
• PubChem SID: 160973423
• PubChem CID: 609359

CALCULATED PROPERTIES

• Acid pKa: 12.901695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9240557
• LogD (pH = 7.4): 1.9240545
• Log P: 1.9240557
• Molar Refractivity: 56.2029 cm^3
• Polarizability: 21.06023 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305-307°C(dec); 305-307(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false