Home Nitriles Benzenepropanenitrile,3,5-dimethyl-b-oxo-

Benzenepropanenitrile,3,5-dimethyl-b-oxo-

CAS No.:
85692-25-7
Catalog Number:
AG004PQZ
Molecular Formula:
C11H11NO
Molecular Weight:
173.2111
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Product Description
Catalog Number:
AG004PQZ
Chemical Name:
Benzenepropanenitrile,3,5-dimethyl-b-oxo-
CAS Number:
85692-25-7
Molecular Formula:
C11H11NO
Molecular Weight:
173.2111
MDL Number:
MFCD06201537
IUPAC Name:
3-(3,5-dimethylphenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C11H11NO/c1-8-5-9(2)7-10(6-8)11(13)3-4-12/h5-7H,3H2,1-2H3
InChI Key:
CGJSYGBBRTZOCF-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1cc(C)cc(c1)C
Properties
Complexity:
228  
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  
Properties