4-[bis(azanyl)methylideneamino]butyl 3,5-dinitrobenzoate

Systemtic Name: 4-[bis(azanyl)methylideneamino]butyl 3,5-dinitrobenzoate Openeye Name: 4-guanidinobutyl 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid 4-(diaminomethylideneamino)butyl ester IUPAC Name: 4-(diaminomethylideneamino)butyl 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid 4-guanidinobutyl ester Formula: C12H15N5O6 MolecularWeight: 325.2774

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OCCCCN=C(N)N

Isomeric SMILES

C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OCCCCN=C(N)N

InChI

InChI=1S/C12H15N5O6/c13-12(14)15-3-1-2-4-23-11(18)8-5-9(16(19)20)7-10(6-8)17(21)22/h5-7H,1-4H2,(H4,13,14,15)