Home Nitriles 2-methyl-4-(3-methylphenyl)-4-oxobutanenitrile

2-methyl-4-(3-methylphenyl)-4-oxobutanenitrile

CAS No.:
1248140-56-8
Catalog Number:
AG01B1GR
Molecular Formula:
C12H13NO
Molecular Weight:
187.2377
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Product Description
Catalog Number:
AG01B1GR
Chemical Name:
2-methyl-4-(3-methylphenyl)-4-oxobutanenitrile
CAS Number:
1248140-56-8
Molecular Formula:
C12H13NO
Molecular Weight:
187.2377
MDL Number:
MFCD16068051
IUPAC Name:
2-methyl-4-(3-methylphenyl)-4-oxobutanenitrile
InChI:
InChI=1S/C12H13NO/c1-9-4-3-5-11(6-9)12(14)7-10(2)8-13/h3-6,10H,7H2,1-2H3
InChI Key:
VRTIFVRWGXKVKB-UHFFFAOYSA-N
SMILES:
N#CC(CC(=O)c1cccc(c1)C)C
Properties
Complexity:
250  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.1g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.242g/mol
Monoisotopic Mass:
187.1g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
Properties