ethyl 5-nitro-1H-indole-2-carboxylate

• ChemBase ID: 10118
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: [nH]1c(cc2c1ccc(c2)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N2O4/c1-2-17-11(14)10-6-7-5-8(13(15)16)3-4-9(7)12-10/h3-6,12H,2H2,1H3
• InChIKey: DVFJMQCNICEPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-nitro-1H-indole-2-carboxylate
• Synonyms: 2-(Ethoxycarbonyl)-5-nitro-1H-indole; Ethyl 5-nitro-1H-indole-2-carboxylate; Ethyl 5-nitroindole-2-carboxylate

Database IDs

• CAS Number: 16732-57-3
• MDL Number: MFCD00216477
• PubChem SID: 160973425
• PubChem CID: 280312

CALCULATED PROPERTIES

• Acid pKa: 10.268612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2922716
• LogD (pH = 7.4): 2.2917628
• Log P: 2.292278
• Molar Refractivity: 61.1206 cm^3
• Polarizability: 23.684324 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-225°C

Safety Information

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

Product Information

• Purity: 98%