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

• ChemBase ID: 234594
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: n1c(oc(n1)CNC(C)C)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CC(NCc1nnc(o1)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C12H14N4O3/c1-8(2)13-7-11-14-15-12(19-11)9-3-5-10(6-4-9)16(17)18/h3-6,8,13H,7H2,1-2H3
• InChIKey: TXDLSMAXHAWDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356500
• PubChem SID: 164290504
• PubChem CID: 2497622

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.7853101
• LogD (pH = 7.4): 0.8876712
• Log P: 1.3243382
• Molar Refractivity: 81.1523 cm^3
• Polarizability: 26.501331 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 175 - 182°C
• Hydrophobicity(logP): 0.555

Product Information

• Purity: 95%