tert-butyl N-(2-methyl-3,5-dinitrophenyl)carbamate

• ChemBase ID: 293302
• Molecular Formular: C12H15N3O6
• Molecular Mass: 297.264
• Monoisotopic Mass: 297.09608522
• SMILES: O=C(OC(C)(C)C)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O6/c1-7-9(13-11(16)21-12(2,3)4)5-8(14(17)18)6-10(7)15(19)20/h5-6H,1-4H3,(H,13,16)
• InChIKey: YNDRBUAYGVFYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-methyl-3,5-dinitrophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-methyl-3,5-dinitrophenyl)carbamate
• Synonyms: tert-Butyl (2-methyl-3,5-dinitrophenyl)carbamate

Database IDs

• PubChem SID: 180678833
• PubChem CID: 71627039

CALCULATED PROPERTIES

• Acid pKa: 12.2809
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2775967
• LogD (pH = 7.4): 3.2775912
• Log P: 3.2775967
• Molar Refractivity: 74.0324 cm^3
• Polarizability: 27.120018 Å^3
• Polar Surface Area: 124.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%