(3,5-dimethyl-4-nitro-phenyl) N,N-bis(2-chloroethyl)carbamate trihydrate

Systemtic Name: (3,5-dimethyl-4-nitro-phenyl) N,N-bis(2-chloroethyl)carbamate trihydrate Openeye Name: (3,5-dimethyl-4-nitro-phenyl) N,N-bis(2-chloroethyl)carbamate trihydrate CAS Name: N,N-bis(2-chloroethyl)carbamic acid (3,5-dimethyl-4-nitrophenyl) ester trihydrate IUPAC Name: (3,5-dimethyl-4-nitrophenyl) N,N-bis(2-chloroethyl)carbamate trihydrate Traditional Name: N,N-bis(2-chloroethyl)carbamic acid (3,5-dimethyl-4-nitro-phenyl) ester trihydrate Formula: C13H22Cl2N2O7 MolecularWeight: 389.22898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1[N+](=O)[O-])C)OC(=O)N(CCCl)CCCl.O.O.O

Isomeric SMILES

CC1=CC(=CC(=C1[N+](=O)[O-])C)OC(=O)N(CCCl)CCCl.O.O.O

InChI

InChI=1S/C13H16Cl2N2O4.3H2O/c1-9-7-11(8-10(2)12(9)17(19)20)21-13(18)16(5-3-14)6-4-15;;;/h7-8H,3-6H2,1-2H3;3*1H2