2-(3-cyanophenyl)-2,4-diphosphono-pentanedioic acid

Systemtic Name: 2-(3-cyanophenyl)-2,4-diphosphono-pentanedioic acid Openeye Name: 2-(3-cyanophenyl)-2,4-diphosphono-pentanedioic acid CAS Name: 2-(3-cyanophenyl)-2,4-diphosphonopentanedioic acid IUPAC Name: 2-(3-cyanophenyl)-2,4-diphosphonopentanedioic acid Traditional Name: 2-(3-cyanophenyl)-2,4-diphosphono-glutaric acid Formula: C12H13NO10P2 MolecularWeight: 393.179842

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O)C#N

Isomeric SMILES

C1=CC(=CC(=C1)C(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O)C#N

InChI

InChI=1S/C12H13NO10P2/c13-6-7-2-1-3-8(4-7)12(11(16)17,25(21,22)23)5-9(10(14)15)24(18,19)20/h1-4,9H,5H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)