2-[3-methyl-1-(phenylcarbonyl)pyrrol-2-yl]ethanoate dihydrate

Systemtic Name: 2-[3-methyl-1-(phenylcarbonyl)pyrrol-2-yl]ethanoate dihydrate Openeye Name: 2-(1-benzoyl-3-methyl-pyrrol-2-yl)acetate dihydrate CAS Name: 2-(1-benzoyl-3-methyl-2-pyrrolyl)acetate dihydrate IUPAC Name: 2-(1-benzoyl-3-methylpyrrol-2-yl)acetate dihydrate Traditional Name: 2-(1-benzoyl-3-methyl-pyrrol-2-yl)acetate dihydrate Formula: C14H16NO5- MolecularWeight: 278.28054

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(C=C1)C(=O)C2=CC=CC=C2)CC(=O)[O-].O.O

Isomeric SMILES

CC1=C(N(C=C1)C(=O)C2=CC=CC=C2)CC(=O)[O-].O.O

InChI

InChI=1S/C14H13NO3.2H2O/c1-10-7-8-15(12(10)9-13(16)17)14(18)11-5-3-2-4-6-11;;/h2-8H,9H2,1H3,(H,16,17);2*1H2/p-1