tert-butyl 3-bromo-5-nitro-1H-indole-1-carboxylate

• ChemBase ID: 78105
• Molecular Formular: C13H13BrN2O4
• Molecular Mass: 341.15732
• Monoisotopic Mass: 340.00586891
• SMILES: n1(c2ccc(cc2c(c1)Br)[N+](=O)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(Br)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H13BrN2O4/c1-13(2,3)20-12(17)15-7-10(14)9-6-8(16(18)19)4-5-11(9)15/h4-7H,1-3H3
• InChIKey: JJARBZJMYYOONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-5-nitro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-5-nitroindole-1-carboxylate
• Synonyms: 3-Bromo-5-nitroindole-1-carboxylic acid tert-butyl ester; 3-Bromo-5-nitroindole, N-BOC protected 98%

Database IDs

• MDL Number: MFCD05864776
• PubChem SID: 162042927
• PubChem CID: 40428558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7738044
• LogD (pH = 7.4): 3.7738044
• Log P: 3.7738044
• Molar Refractivity: 76.7915 cm^3
• Polarizability: 30.213749 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant