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

• ChemBase ID: 237925
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: n1c(oc(n1)CNC1CCCC1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1nnc(o1)CNC1CCCC1
• InChI: InChI=1S/C14H16N4O3/c19-18(20)12-7-5-10(6-8-12)14-17-16-13(21-14)9-15-11-3-1-2-4-11/h5-8,11,15H,1-4,9H2
• InChIKey: DXQGHPMOABEZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655112
• PubChem SID: 164293835
• PubChem CID: 3870153

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40320888
• LogD (pH = 7.4): 1.316654
• Log P: 1.9056572
• Molar Refractivity: 88.3981 cm^3
• Polarizability: 29.450659 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%