N-[(2E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]hydroxylamine

• ChemBase ID: 101034
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: C12(C(C(C/C/1=N\O)CC2)(C)C)C
• Canonical SMILES: O/N=C/1\CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C10H17NO/c1-9(2)7-4-5-10(9,3)8(6-7)11-12/h7,12H,4-6H2,1-3H3/b11-8+
• InChIKey: OVFDEGGJFJECAT-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(2E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]hydroxylamine
• Synonyms: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one oxime

Database IDs

• CAS Number: 13559-66-5
• MDL Number: MFCD00210161
• PubChem SID: 162086810
• PubChem CID: 5908504

CALCULATED PROPERTIES

• Acid pKa: 11.5069475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5623462
• LogD (pH = 7.4): 2.5624301
• Log P: 2.5624654
• Molar Refractivity: 48.3137 cm^3
• Polarizability: 19.10823 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%