N-[bis(azanyl)methylidene]-9-cyano-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid

Systemtic Name: N-[bis(azanyl)methylidene]-9-cyano-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid Openeye Name: 9-cyano-N-(diaminomethylene)-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid CAS Name: 9-cyano-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepin-4-carboxamide; methanesulfonic acid IUPAC Name: 9-cyano-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid Traditional Name: 9-cyano-N-(diaminomethylene)-2,3-dihydro-1-benzoxepin-4-carboxamide; mesylic acid Formula: C14H16N4O5S MolecularWeight: 352.36564

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.C1COC2=C(C=CC=C2C=C1C(=O)N=C(N)N)C#N

Isomeric SMILES

CS(=O)(=O)O.C1COC2=C(C=CC=C2C=C1C(=O)N=C(N)N)C#N

InChI

InChI=1S/C13H12N4O2.CH4O3S/c14-7-10-3-1-2-8-6-9(4-5-19-11(8)10)12(18)17-13(15)16;1-5(2,3)4/h1-3,6H,4-5H2,(H4,15,16,17,18);1H3,(H,2,3,4)