3-chloro-1-[4-(5-nitropyridin-2-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 78624
• Molecular Formular: C13H17ClN4O3
• Molecular Mass: 312.75208
• Monoisotopic Mass: 312.0989181
• SMILES: [N+](=O)(c1ccc(nc1)N1CCN(C(=O)CCCl)CCC1)[O-]
• Canonical SMILES: ClCCC(=O)N1CCCN(CC1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C13H17ClN4O3/c14-5-4-13(19)17-7-1-6-16(8-9-17)12-3-2-11(10-15-12)18(20)21/h2-3,10H,1,4-9H2
• InChIKey: RPUDKLHZAPTPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-[4-(5-nitropyridin-2-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-chloro-1-[4-(5-nitropyridin-2-yl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 3-Chloro-1-[4-(5-nitropyridin-2-yl)-1,4-diazepan-1-yl]propan-1-one

Database IDs

• MDL Number: MFCD01313713
• PubChem SID: 162043387
• PubChem CID: 2774060

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.306195
• LogD (pH = 7.4): 1.3063867
• Log P: 1.3063892
• Molar Refractivity: 80.6072 cm^3
• Polarizability: 29.598742 Å^3
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true