3-hydroxy-2-{[4-(morpholin-4-yl)-3-nitrophenyl]methyl}propanenitrile

• ChemBase ID: 84763
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: [N+](=O)(c1c(ccc(c1)CC(C#N)CO)N1CCOCC1)[O-]
• Canonical SMILES: OCC(Cc1ccc(c(c1)[N+](=O)[O-])N1CCOCC1)C#N
• InChI: InChI=1S/C14H17N3O4/c15-9-12(10-18)7-11-1-2-13(14(8-11)17(19)20)16-3-5-21-6-4-16/h1-2,8,12,18H,3-7,10H2
• InChIKey: FABPLLLJQVVAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-{[4-(morpholin-4-yl)-3-nitrophenyl]methyl}propanenitrile
• IUPAC Traditional name: 3-hydroxy-2-{[4-(morpholin-4-yl)-3-nitrophenyl]methyl}propanenitrile
• Synonyms: 3-hydroxy-2-(4-morpholino-3-nitrobenzyl)propanenitrile

Database IDs

• MDL Number: MFCD01314246
• PubChem SID: 162071879
• PubChem CID: 2794905

CALCULATED PROPERTIES

• Acid pKa: 14.733304
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2052543
• LogD (pH = 7.4): 1.2052543
• Log P: 1.2052543
• Molar Refractivity: 78.1229 cm^3
• Polarizability: 28.566235 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true