2-chloro-5-{[(2Z)-2-(nitroimino)imidazolidin-1-yl]methyl}pyridine

• ChemBase ID: 121487
• Molecular Formular: C9H10ClN5O2
• Molecular Mass: 255.661
• Monoisotopic Mass: 255.05230227
• SMILES: N(=C\1/N(Cc2cnc(Cl)cc2)CCN1)/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/N=C\1/NCCN1Cc1ccc(nc1)Cl
• InChI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
• InChIKey: YWTYJOPNNQFBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[(2Z)-2-(nitroimino)imidazolidin-1-yl]methyl}pyridine
• IUPAC Traditional name: C9H10ClN5O2
• Synonyms: (Z)-N-(1-((6-chloropyridin-3-yl)methyl)imidazolidin-2-ylidene)nitramide

Database IDs

• PubChem SID: 162215840
• PubChem CID: 86418

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7597485
• LogD (pH = 7.4): 0.7601791
• Log P: 0.7601846
• Molar Refractivity: 63.549 cm^3
• Polarizability: 23.06492 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true