tert-butyl 4-nitro-1H-indole-1-carboxylate

• ChemBase ID: 87835
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1(c2c(c(ccc2)[N+](=O)[O-])cc1)C(=O)OC(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cccc2c1ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14N2O4/c1-13(2,3)19-12(16)14-8-7-9-10(14)5-4-6-11(9)15(17)18/h4-8H,1-3H3
• InChIKey: UKMLUDGMHPZXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-nitro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-nitroindole-1-carboxylate
• Synonyms: tert-Butyl 4-nitro-1H-indole-1-carboxylate; 4-Nitroindole, N-BOC protected 97%

Database IDs

• CAS Number: 913836-24-5
• MDL Number: MFCD08689543
• PubChem SID: 162074875
• PubChem CID: 25307166

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: 69.1687 cm^3
• Polarizability: 27.361427 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94°C

Safety Information

• Storage Warning: Irritant