3,5-dimethyl-4-(2,3,4-trichloro-5,6-dinitrophenyl)morpholine

• ChemBase ID: 83083
• Molecular Formular: C12H12Cl3N3O5
• Molecular Mass: 384.59978
• Monoisotopic Mass: 382.98425354
• SMILES: [N+](=O)(c1c(c(c(c(c1[N+](=O)[O-])Cl)Cl)Cl)N1C(COCC1C)C)[O-]
• Canonical SMILES: CC1COCC(N1c1c(Cl)c(Cl)c(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C12H12Cl3N3O5/c1-5-3-23-4-6(2)16(5)10-8(14)7(13)9(15)11(17(19)20)12(10)18(21)22/h5-6H,3-4H2,1-2H3
• InChIKey: IZICEQPHWFUIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(2,3,4-trichloro-5,6-dinitrophenyl)morpholine
• IUPAC Traditional name: 3,5-dimethyl-4-(2,3,4-trichloro-5,6-dinitrophenyl)morpholine
• Synonyms: 3,5-dimethyl-4-(2,3,4-trichloro-5,6-dinitrophenyl)morpholine

Database IDs

• MDL Number: MFCD00123357
• PubChem SID: 162070202
• PubChem CID: 2779567

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3880415
• LogD (pH = 7.4): 4.3880415
• Log P: 4.3880415
• Molar Refractivity: 87.4625 cm^3
• Polarizability: 32.36728 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true