1-[4-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)-3-methyl-phenyl]pyrrole-2-carboxylic acid dihydrate

Systemtic Name: 1-[4-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)-3-methyl-phenyl]pyrrole-2-carboxylic acid dihydrate Openeye Name: 1-[4-(2-amino-3-hydroxy-3-oxo-propyl)-3-methyl-phenyl]pyrrole-2-carboxylic acid dihydrate CAS Name: 1-[4-(2-amino-3-hydroxy-3-oxopropyl)-3-methylphenyl]-2-pyrrolecarboxylic acid dihydrate IUPAC Name: 1-[4-(2-amino-3-hydroxy-3-oxopropyl)-3-methylphenyl]pyrrole-2-carboxylic acid dihydrate Traditional Name: 1-[4-(2-amino-3-hydroxy-3-keto-propyl)-3-methyl-phenyl]pyrrole-2-carboxylic acid dihydrate Formula: C15H20N2O6 MolecularWeight: 324.3291

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N2C=CC=C2C(=O)O)CC(C(=O)O)N.O.O

Isomeric SMILES

CC1=C(C=CC(=C1)N2C=CC=C2C(=O)O)CC(C(=O)O)N.O.O

InChI

InChI=1S/C15H16N2O4.2H2O/c1-9-7-11(17-6-2-3-13(17)15(20)21)5-4-10(9)8-12(16)14(18)19;;/h2-7,12H,8,16H2,1H3,(H,18,19)(H,20,21);2*1H2