2-[(2-hydroxyethyl)amino]-5-nitrobenzonitrile

• ChemBase ID: 33941
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCO)[O-]
• Canonical SMILES: OCCNc1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O3/c10-6-7-5-8(12(14)15)1-2-9(7)11-3-4-13/h1-2,5,11,13H,3-4H2
• InChIKey: AADOGXABUHCROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(2-hydroxyethyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(2-Hydroxyethyl)amino]-5-nitrobenzonitrile

Database IDs

• CAS Number: 63989-40-2
• MDL Number: MFCD00051934
• PubChem SID: 160997248
• PubChem CID: 600590

CALCULATED PROPERTIES

• Acid pKa: 12.755477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5520023
• LogD (pH = 7.4): 0.5520023
• Log P: 0.5520023
• Molar Refractivity: 55.5904 cm^3
• Polarizability: 19.546368 Å^3
• Polar Surface Area: 101.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false