4-(2,4,6-trinitrobenzoyl)morpholine

• ChemBase ID: 76620
• Molecular Formular: C11H10N4O8
• Molecular Mass: 326.2191
• Monoisotopic Mass: 326.0498633
• SMILES: [N+](=O)(c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C(=O)N1CCOCC1)[O-]
• Canonical SMILES: O=C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H10N4O8/c16-11(12-1-3-23-4-2-12)10-8(14(19)20)5-7(13(17)18)6-9(10)15(21)22/h5-6H,1-4H2
• InChIKey: ZAQNSIFZXDBRIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,6-trinitrobenzoyl)morpholine
• IUPAC Traditional name: 4-(2,4,6-trinitrobenzoyl)morpholine
• Synonyms: 4-(2,4,6-Trinitrobenzoyl)morpholine

Database IDs

• MDL Number: MFCD01820812
• PubChem SID: 162041524
• PubChem CID: 544639

CALCULATED PROPERTIES

• Acid pKa: 15.0492115
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.8726904
• LogD (pH = 7.4): 0.8726904
• Log P: 0.8726904
• Molar Refractivity: 75.9784 cm^3
• Polarizability: 26.603262 Å^3
• Polar Surface Area: 167.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant