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

• ChemBase ID: 66324
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: [nH]1cc(c2cc(ccc12)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O3/c12-5-6-4-10-9-2-1-7(11(13)14)3-8(6)9/h1-5,10H
• InChIKey: PHKYMSLVWLYDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-nitro-1H-indole-3-carbaldehyde
• Synonyms: 5-Nitro-1H-indole-3-carbaldehyde; 5-Nitroindole-3-carboxaldehyde

Database IDs

• CAS Number: 6625-96-3
• MDL Number: MFCD01313781
• PubChem SID: 162032062
• PubChem CID: 246039

CALCULATED PROPERTIES

• Acid pKa: 12.546518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7244943
• LogD (pH = 7.4): 1.7244914
• Log P: 1.7244943
• Molar Refractivity: 50.049 cm^3
• Polarizability: 19.300756 Å^3
• Polar Surface Area: 76.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C
• Hydrophobicity(logP): 1.877

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%