tert-butyl 5-nitro-1H-indole-1-carboxylate

• ChemBase ID: 67814
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1(ccc2cc(ccc12)[N+](=O)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14N2O4/c1-13(2,3)19-12(16)14-7-6-9-8-10(15(17)18)4-5-11(9)14/h4-8H,1-3H3
• InChIKey: GSHXPDVMVVLYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-nitro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-nitroindole-1-carboxylate
• Synonyms: tert-Butyl 5-nitro-1H-indole-1-carboxylate

Database IDs

• CAS Number: 166104-19-4
• MDL Number: MFCD09953094
• PubChem SID: 162033549
• PubChem CID: 11680504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0050519
• LogD (pH = 7.4): 3.0050519
• Log P: 3.0050519
• Molar Refractivity: 68.1645 cm^3
• Polarizability: 27.354528 Å^3
• Polar Surface Area: 74.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%