N-(2-heptylcyclopentylidene)hydroxylamine

• ChemBase ID: 79430
• Molecular Formular: C12H23NO
• Molecular Mass: 197.31712
• Monoisotopic Mass: 197.17796436
• SMILES: N(=C\1/C(CCC1)CCCCCCC)\O
• Canonical SMILES: CCCCCCCC1CCC/C/1=N\O
• InChI: InChI=1S/C12H23NO/c1-2-3-4-5-6-8-11-9-7-10-12(11)13-14/h11,14H,2-10H2,1H3
• InChIKey: QKTMJYBDXVBHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-heptylcyclopentylidene)hydroxylamine
• IUPAC Traditional name: N-(2-heptylcyclopentylidene)hydroxylamine
• Synonyms: 2-heptylcyclopentan-1-one oxime

Database IDs

• CAS Number: 165385-93-3
• MDL Number: MFCD00180247
• PubChem SID: 162044193
• PubChem CID: 5708545

CALCULATED PROPERTIES

• Acid pKa: 11.735153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.261868
• LogD (pH = 7.4): 4.263463
• Log P: 4.2635036
• Molar Refractivity: 59.6486 cm^3
• Polarizability: 23.526913 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true