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828923-08-6 | 1H-Pyrrole-2-carbonitrile, 5-(hydroxyphenylacetyl)-1-methyl-
CAS No: 828923-08-6 Catalog No: AG004RX8 MDL No:
Product Description
Catalog Number:
AG004RX8
Chemical Name:
1H-Pyrrole-2-carbonitrile, 5-(hydroxyphenylacetyl)-1-methyl-
CAS Number:
828923-08-6
Molecular Formula:
C14H12N2O2
Molecular Weight:
240.2573
IUPAC Name:
5-(2-hydroxy-2-phenylacetyl)-1-methylpyrrole-2-carbonitrile
InChI:
InChI=1S/C14H12N2O2/c1-16-11(9-15)7-8-12(16)14(18)13(17)10-5-3-2-4-6-10/h2-8,13,17H,1H3
InChI Key:
QQERQLRDMDHWCT-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(n1C)C(=O)C(c1ccccc1)O
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.09g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
240.262g/mol
Monoisotopic Mass:
240.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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