1,3,7-trimethylpurine-2,6-dione; 1,1,2-tris(chloranyl)ethene

Systemtic Name: 1,3,7-trimethylpurine-2,6-dione; 1,1,2-tris(chloranyl)ethene Openeye Name: 1,1,2-trichloroethylene; 1,3,7-trimethylpurine-2,6-dione CAS Name: 1,1,2-trichloroethene; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 1,1,2-trichloroethene; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; 1,1,2-trichloroethylene Formula: C10H11Cl3N4O2 MolecularWeight: 325.57894

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(=C(Cl)Cl)Cl

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(=C(Cl)Cl)Cl

InChI

InChI=1S/C8H10N4O2.C2HCl3/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;3-1-2(4)5/h4H,1-3H3;1H