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13225-34-8 | Cyclohexanecarbonitrile, 1-(3-methoxyphenyl)-4-oxo-
CAS No: 13225-34-8 Catalog No: AG0010G4 MDL No:
Product Description
Catalog Number:
AG0010G4
Chemical Name:
Cyclohexanecarbonitrile, 1-(3-methoxyphenyl)-4-oxo-
CAS Number:
13225-34-8
Molecular Formula:
C14H15NO2
Molecular Weight:
229.2744
IUPAC Name:
1-(3-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile
InChI:
InChI=1S/C14H15NO2/c1-17-13-4-2-3-11(9-13)14(10-15)7-5-12(16)6-8-14/h2-4,9H,5-8H2,1H3
InChI Key:
PGWABZTWFQGEOI-UHFFFAOYSA-N
SMILES:
N#CC1(CCC(=O)CC1)c1cccc(c1)OC
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.11g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.279g/mol
Monoisotopic Mass:
229.11g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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