2-nitro-N-(1-phenylethyl)benzamide

• ChemBase ID: 816097
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(c(cccc1)[N+](=O)[O-])C(=O)NC(C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H14N2O3/c1-11(12-7-3-2-4-8-12)16-15(18)13-9-5-6-10-14(13)17(19)20/h2-11H,1H3,(H,16,18)
• InChIKey: TYMCJGBVKJRKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 2-nitro-N-(1-phenylethyl)benzamide
• Synonyms: 2-NITRO-N-(1-PHENYLETHYL)BENZAMIDE

Database IDs

• CAS Number: 124264-90-0

CALCULATED PROPERTIES

• Acid pKa: 12.59296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1285944
• LogD (pH = 7.4): 3.128592
• Log P: 3.1285944
• Molar Refractivity: 75.385 cm^3
• Polarizability: 28.300402 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%