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884504-20-5 | Benzenepropanenitrile,3,4-dimethyl-b-oxo-
CAS No: 884504-20-5 Catalog No: AG004EIW MDL No:MFCD02260786
Product Description
Catalog Number:
AG004EIW
Chemical Name:
Benzenepropanenitrile,3,4-dimethyl-b-oxo-
CAS Number:
884504-20-5
Molecular Formula:
C11H11NO
Molecular Weight:
173.2111
MDL Number:
MFCD02260786
IUPAC Name:
3-(3,4-dimethylphenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C11H11NO/c1-8-3-4-10(7-9(8)2)11(13)5-6-12/h3-4,7H,5H2,1-2H3
InChI Key:
FFWSHSVDWFTXCI-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccc(c(c1)C)C
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
173.084g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
173.215g/mol
Monoisotopic Mass:
173.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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