97171-90-9 Purity
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The PubChem CID of Acetonitrile, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)- is 6433052.
The molecular formula of Acetonitrile, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)- is C13H9NO2.
The synonyms of Acetonitrile, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)- are BRN 5004794 and 97180-86-4.
The computed IUPAC name of Acetonitrile, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)- is (2E)-2-[5-(4-methylphenyl)-3-oxofuran-2-ylidene]acetonitrile.
The InChI of Acetonitrile, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)- is InChI=1S/C13H9NO2/c1-9-2-4-10(5-3-9)13-8-11(15)12(16-13)6-7-14/h2-6,8H,1H3/b12-6+.
The InChIKey of Acetonitrile, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)- is VJZSSZZTSZLIMZ-WUXMJOGZSA-N.
The canonical SMILES of Acetonitrile, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)- is CC1=CC=C(C=C1)C2=CC(=O)C(=CC#N)O2.
The isomeric SMILES of Acetonitrile, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)- is CC1=CC=C(C=C1)C2=CC(=O)/C(=C\C#N)/O2.
The molecular weight of Acetonitrile, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)- is 211.22 g/mol.
Yes, Acetonitrile, (5-(4-methylphenyl)-3-oxo-2(3H)-furanylidene)- is canonicalized.