2-(3-nitrophenyl)-2-oxoethyl 3-aminobenzoate

• ChemBase ID: 71511
• Molecular Formular: C15H12N2O5
• Molecular Mass: 300.26618
• Monoisotopic Mass: 300.07462149
• SMILES: c1ccc(C(=O)OCC(=O)c2cc(ccc2)[N+](=O)[O-])cc1N
• Canonical SMILES: Nc1cccc(c1)C(=O)OCC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H12N2O5/c16-12-5-1-4-11(7-12)15(19)22-9-14(18)10-3-2-6-13(8-10)17(20)21/h1-8H,9,16H2
• InChIKey: HZQBEZHTQOYYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)-2-oxoethyl 3-aminobenzoate
• IUPAC Traditional name: 2-(3-nitrophenyl)-2-oxoethyl 3-aminobenzoate
• Synonyms: 2-(3-Nitrophenyl)-2-oxoethyl 3-aminobenzoate

Database IDs

• PubChem SID: 162103811
• PubChem CID: 878846

CALCULATED PROPERTIES

• Acid pKa: 13.323807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3193898
• LogD (pH = 7.4): 2.3199952
• Log P: 2.3200033
• Molar Refractivity: 80.0101 cm^3
• Polarizability: 29.298145 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT