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80139-11-3 | 4-CYANO-4-(2-PYRIDINYL)CYCLOHEXANONE
CAS No: 80139-11-3 Catalog No: AG00G7WV MDL No:MFCD11849773
Product Description
Catalog Number:
AG00G7WV
Chemical Name:
4-CYANO-4-(2-PYRIDINYL)CYCLOHEXANONE
CAS Number:
80139-11-3
Molecular Formula:
C12H12N2O
Molecular Weight:
200.2365
MDL Number:
MFCD11849773
IUPAC Name:
4-oxo-1-pyridin-2-ylcyclohexane-1-carbonitrile
InChI:
InChI=1S/C12H12N2O/c13-9-12(6-4-10(15)5-7-12)11-3-1-2-8-14-11/h1-3,8H,4-7H2
InChI Key:
RYGXCMJMVYJVGM-UHFFFAOYSA-N
SMILES:
N#CC1(CCC(=O)CC1)c1ccccn1
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
200.241g/mol
Monoisotopic Mass:
200.095g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
53.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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