disodium 2-[(4-chlorophenyl)carbonylamino]-2-(2-cyanoethyl)propanedioate dihydrate

Systemtic Name: disodium 2-[(4-chlorophenyl)carbonylamino]-2-(2-cyanoethyl)propanedioate dihydrate Openeye Name: disodium 2-[(4-chlorobenzoyl)amino]-2-(2-cyanoethyl)propanedioate dihydrate CAS Name: disodium 2-[[(4-chlorophenyl)-oxomethyl]amino]-2-(2-cyanoethyl)propanedioate dihydrate IUPAC Name: disodium 2-[(4-chlorobenzoyl)amino]-2-(2-cyanoethyl)propanedioate dihydrate Traditional Name: disodium 2-[(4-chlorobenzoyl)amino]-2-(2-cyanoethyl)malonate dihydrate Formula: C13H13ClN2Na2O7 MolecularWeight: 390.68406

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)NC(CCC#N)(C(=O)[O-])C(=O)[O-])Cl.O.O.[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1C(=O)NC(CCC#N)(C(=O)[O-])C(=O)[O-])Cl.O.O.[Na+].[Na+]

InChI

InChI=1S/C13H11ClN2O5.2Na.2H2O/c14-9-4-2-8(3-5-9)10(17)16-13(11(18)19,12(20)21)6-1-7-15;;;;/h2-5H,1,6H2,(H,16,17)(H,18,19)(H,20,21);;;2*1H2/q;2*+1;;/p-2