4-[3-chloro-5-(1-methylhydrazin-1-yl)-2,6-dinitrophenyl]morpholine

• ChemBase ID: 81270
• Molecular Formular: C11H14ClN5O5
• Molecular Mass: 331.71236
• Monoisotopic Mass: 331.06834625
• SMILES: [N+](=O)(c1c(cc(c(c1N1CCOCC1)[N+](=O)[O-])Cl)N(N)C)[O-]
• Canonical SMILES: CN(c1cc(Cl)c(c(c1[N+](=O)[O-])N1CCOCC1)[N+](=O)[O-])N
• InChI: InChI=1S/C11H14ClN5O5/c1-14(13)8-6-7(12)9(16(18)19)11(10(8)17(20)21)15-2-4-22-5-3-15/h6H,2-5,13H2,1H3
• InChIKey: KSNLWHJJEMSJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-chloro-5-(1-methylhydrazin-1-yl)-2,6-dinitrophenyl]morpholine
• IUPAC Traditional name: 4-[3-chloro-5-(1-methylhydrazin-1-yl)-2,6-dinitrophenyl]morpholine
• Synonyms: 4-[3-chloro-5-(1-methylhydrazino)-2,6-dinitrophenyl]morpholine

Database IDs

• MDL Number: MFCD01566239
• PubChem SID: 162068389
• PubChem CID: 2777142

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.6650286
• LogD (pH = 7.4): 1.7836186
• Log P: 1.785361
• Molar Refractivity: 92.5273 cm^3
• Polarizability: 29.142202 Å^3
• Polar Surface Area: 133.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true