5-methoxy-1-methyl-4-nitro-1H-indole-3-carbaldehyde

• ChemBase ID: 302572
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: Cn1cc(c2c1ccc(c2[N+](=O)[O-])OC)C=O
• Canonical SMILES: COc1ccc2c(c1[N+](=O)[O-])c(C=O)cn2C
• InChI: InChI=1S/C11H10N2O4/c1-12-5-7(6-14)10-8(12)3-4-9(17-2)11(10)13(15)16/h3-6H,1-2H3
• InChIKey: YDMDOIHSAYQATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-4-nitro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1-methyl-4-nitroindole-3-carbaldehyde
• Synonyms: 3-Formyl-5-methoxy-1-methyl-4-nitroindole; 5-Methoxy-1-methyl-4-nitroindole-3-carboxaldehyde; 5-甲氧基-1-甲基-4-硝基吲哚-3-甲醛

Database IDs

• CAS Number: 191846-76-1
• MDL Number: MFCD03093098
• Beilstein Number: 7766233

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7904991
• LogD (pH = 7.4): 1.7904991
• Log P: 1.7904991
• Molar Refractivity: 61.4089 cm^3
• Polarizability: 23.603926 Å^3
• Polar Surface Area: 74.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 190°C dec.

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 90+%