methyl 4-[(2-cyanoaziridin-1-yl)carbonylcarbamoyl]benzoate

Systemtic Name: methyl 4-[(2-cyanoaziridin-1-yl)carbonylcarbamoyl]benzoate Openeye Name: methyl 4-[(2-cyanoaziridine-1-carbonyl)carbamoyl]benzoate CAS Name: 4-[[[(2-cyano-1-aziridinyl)-oxomethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(2-cyanoaziridine-1-carbonyl)carbamoyl]benzoate Traditional Name: 4-[(2-cyanoethylenimine-1-carbonyl)carbamoyl]benzoic acid methyl ester Formula: C13H11N3O4 MolecularWeight: 273.24414

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC(=O)N2CC2C#N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC(=O)N2CC2C#N

InChI

InChI=1S/C13H11N3O4/c1-20-12(18)9-4-2-8(3-5-9)11(17)15-13(19)16-7-10(16)6-14/h2-5,10H,7H2,1H3,(H,15,17,19)