N,N-diethylethanamine; ethyl 3-(7-chloranyl-1,3-benzodioxol-5-yl)-2,4-dinitro-butanoate

Systemtic Name: N,N-diethylethanamine; ethyl 3-(7-chloranyl-1,3-benzodioxol-5-yl)-2,4-dinitro-butanoate Openeye Name: N,N-diethylethanamine; ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitro-butanoate CAS Name: 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoic acid ethyl ester; N,N-diethylethanamine IUPAC Name: N,N-diethylethanamine; ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate Traditional Name: 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitro-butyric acid ethyl ester; triethylamine Formula: C19H28ClN3O8 MolecularWeight: 461.89392

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC.CCOC(=O)C(C(C[N+](=O)[O-])C1=CC2=C(C(=C1)Cl)OCO2)[N+](=O)[O-]

Isomeric SMILES

CCN(CC)CC.CCOC(=O)C(C(C[N+](=O)[O-])C1=CC2=C(C(=C1)Cl)OCO2)[N+](=O)[O-]

InChI

InChI=1S/C13H13ClN2O8.C6H15N/c1-2-22-13(17)11(16(20)21)8(5-15(18)19)7-3-9(14)12-10(4-7)23-6-24-12;1-4-7(5-2)6-3/h3-4,8,11H,2,5-6H2,1H3;4-6H2,1-3H3