N-{4-[(2-hydroxyethyl)amino]-3-nitrophenyl}acetamide

• ChemBase ID: 88539
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: N(c1cc(c(cc1)NCCO)[N+](=O)[O-])C(=O)C
• Canonical SMILES: OCCNc1ccc(cc1[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C10H13N3O4/c1-7(15)12-8-2-3-9(11-4-5-14)10(6-8)13(16)17/h2-3,6,11,14H,4-5H2,1H3,(H,12,15)
• InChIKey: ATLZGQJPRLSBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-hydroxyethyl)amino]-3-nitrophenyl}acetamide
• IUPAC Traditional name: N-{4-[(2-hydroxyethyl)amino]-3-nitrophenyl}acetamide
• Synonyms: N-{[4-(2-Hydroxyethyl)amino]-3-nitrophenyl}acetamide; 2-[(4-Acetamido-2-nitrophenyl)amino]ethan-1-ol; 5-Acetamido-2-[(2-hydroxyethyl)amino]nitrobenzene; 4'-[(2-Hydroxyethyl)amino]-3'-nitroacetanilide

Database IDs

• CAS Number: 34572-59-3
• PubChem SID: 162075479
• PubChem CID: 15051363

CALCULATED PROPERTIES

• Acid pKa: 12.423203
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5836165
• LogD (pH = 7.4): 0.58361644
• Log P: 0.5836165
• Molar Refractivity: 64.7318 cm^3
• Polarizability: 22.624254 Å^3
• Polar Surface Area: 107.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185°C

Safety Information

• Storage Warning: Toxic/Harmful