dimethyl({[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl})amine hydrochloride

• ChemBase ID: 256009
• Molecular Formular: C11H13ClN4O3
• Molecular Mass: 284.69892
• Monoisotopic Mass: 284.06761798
• SMILES: n1c(noc1CN(C)C)c1ccc([N+](=O)[O-])cc1.Cl
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)[N+](=O)[O-])C.Cl
• InChI: InChI=1S/C11H12N4O3.ClH/c1-14(2)7-10-12-11(13-18-10)8-3-5-9(6-4-8)15(16)17;/h3-6H,7H2,1-2H3;1H
• InChIKey: ASXRCIGMLGGKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl})amine hydrochloride
• IUPAC Traditional name: dimethyl({[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl})amine hydrochloride
• Synonyms: N,N-dimethyl-N-{[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl}amine hydrochloride

Database IDs

• MDL Number: MFCD10686714
• PubChem SID: 164311919
• PubChem CID: 43810607

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.58808166
• LogD (pH = 7.4): 2.0239625
• Log P: 2.2032356
• Molar Refractivity: 77.2796 cm^3
• Polarizability: 24.667974 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%