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

• ChemBase ID: 234595
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: n1c(oc(n1)CNC1CC1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1nnc(o1)CNC1CC1
• InChI: InChI=1S/C12H12N4O3/c17-16(18)10-3-1-2-8(6-10)12-15-14-11(19-12)7-13-9-4-5-9/h1-3,6,9,13H,4-5,7H2
• InChIKey: PNNYWHHPZNJJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357411
• PubChem SID: 164290505
• PubChem CID: 3727897

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7133475
• LogD (pH = 7.4): 0.7902627
• Log P: 1.0165198
• Molar Refractivity: 79.1961 cm^3
• Polarizability: 25.784828 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.071

Product Information

• Purity: 95%