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25115-74-6 | Cyclohexanecarbonitrile, 4-oxo-1-phenyl-
CAS No: 25115-74-6 Catalog No: AG002QJA MDL No:MFCD00044816
Product Description
Catalog Number:
AG002QJA
Chemical Name:
Cyclohexanecarbonitrile, 4-oxo-1-phenyl-
CAS Number:
25115-74-6
Molecular Formula:
C13H13NO
Molecular Weight:
199.2484
MDL Number:
MFCD00044816
IUPAC Name:
4-oxo-1-phenylcyclohexane-1-carbonitrile
InChI:
InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2
InChI Key:
GKXOABVSZWCJJK-UHFFFAOYSA-N
SMILES:
N#CC1(CCC(=O)CC1)c1ccccc1
EC Number:
246-631-7
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.1g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.253g/mol
Monoisotopic Mass:
199.1g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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