4-(2-chloro-5-nitrobenzoyl)morpholine

• ChemBase ID: 81495
• Molecular Formular: C11H11ClN2O4
• Molecular Mass: 270.66904
• Monoisotopic Mass: 270.04073452
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)C(=O)N1CCOCC1)[O-]
• Canonical SMILES: O=C(c1cc(ccc1Cl)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H11ClN2O4/c12-10-2-1-8(14(16)17)7-9(10)11(15)13-3-5-18-6-4-13/h1-2,7H,3-6H2
• InChIKey: KFAOBRKSOXRWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-5-nitrobenzoyl)morpholine
• IUPAC Traditional name: 4-(2-chloro-5-nitrobenzoyl)morpholine
• Synonyms: (2-Chloro-5-nitrophenyl)(morpholino)methanone

Database IDs

• MDL Number: MFCD00121846
• PubChem SID: 162068614
• PubChem CID: 736596

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5967666
• LogD (pH = 7.4): 1.5967667
• Log P: 1.5967667
• Molar Refractivity: 66.1338 cm^3
• Polarizability: 24.420126 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant