N-(2-hydroxyethyl)-3-nitrobenzamide

• ChemBase ID: 292136
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: O=C(NCCO)c1cccc([N+](=O)[O-])c1
• Canonical SMILES: OCCNC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c12-5-4-10-9(13)7-2-1-3-8(6-7)11(14)15/h1-3,6,12H,4-5H2,(H,10,13)
• InChIKey: OXWSGQUZWFJATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-nitrobenzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-nitrobenzamide
• Synonyms: N-(2-Hydroxyethyl)-3-nitrobenzamide

Database IDs

• CAS Number: 7399-69-1
• MDL Number: MFCD00458986
• PubChem SID: 180677667
• PubChem CID: 244031

CALCULATED PROPERTIES

• Acid pKa: 13.608374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29744425
• LogD (pH = 7.4): 0.2974441
• Log P: 0.29744434
• Molar Refractivity: 52.6459 cm^3
• Polarizability: 19.443123 Å^3
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%