4-(5-methyl-2,4-dinitrophenyl)morpholine

• ChemBase ID: 74370
• Molecular Formular: C11H13N3O5
• Molecular Mass: 267.23802
• Monoisotopic Mass: 267.08552053
• SMILES: [N+](=O)(c1c(cc(c(c1)[N+](=O)[O-])N1CCOCC1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(cc1N1CCOCC1)C
• InChI: InChI=1S/C11H13N3O5/c1-8-6-10(12-2-4-19-5-3-12)11(14(17)18)7-9(8)13(15)16/h6-7H,2-5H2,1H3
• InChIKey: CRZPGOOEAUJAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-2,4-dinitrophenyl)morpholine
• IUPAC Traditional name: 4-(5-methyl-2,4-dinitrophenyl)morpholine
• Synonyms: 2,4-Dinitro-5-morpholinotoluene

Database IDs

• MDL Number: MFCD00118091
• PubChem SID: 162039289
• PubChem CID: 2803085

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.256179
• LogD (pH = 7.4): 2.256179
• Log P: 2.256179
• Molar Refractivity: 69.2517 cm^3
• Polarizability: 24.461504 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true