[(E)-4-methyl-2,4-dinitro-pent-2-en-3-yl] 3-chloranylbenzoate

Systemtic Name: [(E)-4-methyl-2,4-dinitro-pent-2-en-3-yl] 3-chloranylbenzoate Openeye Name: [(E)-1-(1-methyl-1-nitro-ethyl)-2-nitro-prop-1-enyl] 3-chlorobenzoate CAS Name: 3-chlorobenzoic acid [(E)-4-methyl-2,4-dinitropent-2-en-3-yl] ester IUPAC Name: [(E)-4-methyl-2,4-dinitropent-2-en-3-yl] 3-chlorobenzoate Traditional Name: 3-chlorobenzoic acid [(E)-1-(1-methyl-1-nitro-ethyl)-2-nitro-prop-1-enyl] ester Formula: C13H13ClN2O6 MolecularWeight: 328.70512

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C(C)(C)[N+](=O)[O-])OC(=O)C1=CC(=CC=C1)Cl)[N+](=O)[O-]

Isomeric SMILES

C/C(=C(/C(C)(C)[N+](=O)[O-])\OC(=O)C1=CC(=CC=C1)Cl)/[N+](=O)[O-]

InChI

InChI=1S/C13H13ClN2O6/c1-8(15(18)19)11(13(2,3)16(20)21)22-12(17)9-5-4-6-10(14)7-9/h4-7H,1-3H3/b11-8+