5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 233826
• Molecular Formular: C8H6N4O3
• Molecular Mass: 206.15824
• Monoisotopic Mass: 206.04399007
• SMILES: o1c(nnc1N)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: Nc1nnc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N4O3/c9-8-11-10-7(15-8)5-2-1-3-6(4-5)12(13)14/h1-4H,(H2,9,11)
• InChIKey: ZCDYCESVPSXZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 7659-02-1
• MDL Number: MFCD00469759
• PubChem SID: 164289736
• PubChem CID: 676499

CALCULATED PROPERTIES

• Acid pKa: 12.849002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7747639
• LogD (pH = 7.4): 0.7747626
• Log P: 0.774764
• Molar Refractivity: 63.5836 cm^3
• Polarizability: 18.822227 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 0.442

Product Information

• Purity: 95%