2-[(3-hydroxypropyl)amino]-5-nitrobenzonitrile

• ChemBase ID: 33942
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCCO)[O-]
• Canonical SMILES: OCCCNc1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O3/c11-7-8-6-9(13(15)16)2-3-10(8)12-4-1-5-14/h2-3,6,12,14H,1,4-5H2
• InChIKey: WXZWLWDWCVKNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-hydroxypropyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(3-hydroxypropyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(3-Hydroxypropyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD08547598
• PubChem SID: 160997249
• PubChem CID: 16459919

CALCULATED PROPERTIES

• Acid pKa: 14.201098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61196184
• LogD (pH = 7.4): 0.611962
• Log P: 0.611962
• Molar Refractivity: 60.4558 cm^3
• Polarizability: 21.3709 Å^3
• Polar Surface Area: 101.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false