N-tert-butyl-3-(2-chloro-5-nitrophenyl)prop-2-enamide

• ChemBase ID: 79371
• Molecular Formular: C13H15ClN2O3
• Molecular Mass: 282.7228
• Monoisotopic Mass: 282.07712003
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C=C/C(=O)NC(C)(C)C)[O-]
• Canonical SMILES: O=C(NC(C)(C)C)/C=C/c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H15ClN2O3/c1-13(2,3)15-12(17)7-4-9-8-10(16(18)19)5-6-11(9)14/h4-8H,1-3H3,(H,15,17)
• InChIKey: BCPWXKPVYHIBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-(2-chloro-5-nitrophenyl)prop-2-enamide
• IUPAC Traditional name: N-tert-butyl-3-(2-chloro-5-nitrophenyl)prop-2-enamide
• Synonyms: N1-(tert-butyl)-3-(2-chloro-5-nitrophenyl)acrylamide

Database IDs

• MDL Number: MFCD00112540
• PubChem SID: 162044134
• PubChem CID: 5708533

CALCULATED PROPERTIES

• Acid pKa: 14.070507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1507525
• LogD (pH = 7.4): 3.1508074
• Log P: 3.1508083
• Molar Refractivity: 75.7139 cm^3
• Polarizability: 28.040905 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true