2-oxidanylpropane-1,2,3-tricarboxylic acid; 2-phenylethanenitrile

Systemtic Name: 2-oxidanylpropane-1,2,3-tricarboxylic acid; 2-phenylethanenitrile Openeye Name: citric acid; 2-phenylacetonitrile CAS Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 2-phenylacetonitrile IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 2-phenylacetonitrile Traditional Name: citric acid; 2-phenylacetonitrile Formula: C14H15NO7 MolecularWeight: 309.2714

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H7N.C6H8O7/c9-7-6-8-4-2-1-3-5-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-5H,6H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)