7-nitro-1H-indole-3-carbaldehyde

• ChemBase ID: 66309
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: [nH]1cc(c2cccc(c12)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O3/c12-5-6-4-10-9-7(6)2-1-3-8(9)11(13)14/h1-5,10H
• InChIKey: ADGKBVRTGVODMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 7-nitro-1H-indole-3-carbaldehyde
• Synonyms: 7-Nitroindole-3-carboxyaldehyde; 3-Carboxy-7-nitro-1H-indole; 7-Nitro-1H-indole-3-carboxaldehyde 95+%; 7-NITROINDOLE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 10553-14-7
• MDL Number: MFCD01074519
• PubChem SID: 162032047
• PubChem CID: 2762438

CALCULATED PROPERTIES

• Acid pKa: 11.70888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7244941
• LogD (pH = 7.4): 1.7244738
• Log P: 1.7244943
• Molar Refractivity: 50.049 cm^3
• Polarizability: 19.3079 Å^3
• Polar Surface Area: 76.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%