bis(2-chloro-2,2-dinitroethyl)amine

• ChemBase ID: 84963
• Molecular Formular: C4H5Cl2N5O8
• Molecular Mass: 322.0172
• Monoisotopic Mass: 320.95151751
• SMILES: [N+](=O)(C([N+](=O)[O-])(Cl)CNCC([N+](=O)[O-])([N+](=O)[O-])Cl)[O-]
• Canonical SMILES: ClC([N+](=O)[O-])([N+](=O)[O-])CNCC([N+](=O)[O-])([N+](=O)[O-])Cl
• InChI: InChI=1S/C4H5Cl2N5O8/c5-3(8(12)13,9(14)15)1-7-2-4(6,10(16)17)11(18)19/h7H,1-2H2
• InChIKey: VFDVSEPFDVWDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloro-2,2-dinitroethyl)amine
• IUPAC Traditional name: bis(2-chloro-2,2-dinitroethyl)amine
• Synonyms: N1-(2-chloro-2,2-dinitroethyl)-2-chloro-2,2-dinitroethan-1-amine

Database IDs

• MDL Number: MFCD00220418
• PubChem SID: 162072079
• PubChem CID: 3275098

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.0871465
• LogD (pH = 7.4): 1.0947974
• Log P: 1.0948958
• Molar Refractivity: 58.1976 cm^3
• Polarizability: 22.080399 Å^3
• Polar Surface Area: 195.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true