5-[methyl(nitroso)amino]-1-(pyridin-3-yl)pentan-1-one

• ChemBase ID: 174062
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1ccncc1C(=O)CCCCN(C)N=O
• Canonical SMILES: O=NN(CCCCC(=O)c1cccnc1)C
• InChI: InChI=1S/C11H15N3O2/c1-14(13-16)8-3-2-6-11(15)10-5-4-7-12-9-10/h4-5,7,9H,2-3,6,8H2,1H3
• InChIKey: MVHAMSMJYGCRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[methyl(nitroso)amino]-1-(pyridin-3-yl)pentan-1-one
• IUPAC Traditional name: 5-[methyl(nitroso)amino]-1-(pyridin-3-yl)pentan-1-one
• Synonyms: 5-(Methylnitrosoamino)-1-(3-pyridinyl)-1-pentanone; [5-(Methylnitrosamino)-1-(3-pyridyl)-1-pentanone

Database IDs

• CAS Number: 424788-94-3
• PubChem SID: 164229972
• PubChem CID: 5151200

CALCULATED PROPERTIES

• Acid pKa: 16.405304
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0149305
• LogD (pH = 7.4): 1.0232985
• Log P: 1.0234064
• Molar Refractivity: 61.8507 cm^3
• Polarizability: 23.018066 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Oil