2-tert-butyl-7-chloro-4-nitro-1H-indole

• ChemBase ID: 22567
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: [nH]1c(cc2c(ccc(c12)Cl)[N+](=O)[O-])C(C)(C)C
• Canonical SMILES: Clc1ccc(c2c1[nH]c(c2)C(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H13ClN2O2/c1-12(2,3)10-6-7-9(15(16)17)5-4-8(13)11(7)14-10/h4-6,14H,1-3H3
• InChIKey: BOYFOMFZAHOXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-7-chloro-4-nitro-1H-indole
• IUPAC Traditional name: 2-tert-butyl-7-chloro-4-nitro-1H-indole
• Synonyms: 2-tert-Butyl-7-chloro-4-nitroindole

Database IDs

• MDL Number: MFCD09743738
• PubChem SID: 160985874
• PubChem CID: 26597960

CALCULATED PROPERTIES

• Acid pKa: 12.790155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0810943
• LogD (pH = 7.4): 4.0810924
• Log P: 4.0810943
• Molar Refractivity: 67.8174 cm^3
• Polarizability: 26.571115 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false