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149221-14-7 | 3-Cyclohexene-1-carboxylic acid, 4-[(5-chloro-2-pyridinyl)amino]-6-methyl-2-oxo-, methyl ester
CAS No: 149221-14-7 Catalog No: AG001LHC MDL No:
Product Description
Catalog Number:
AG001LHC
Chemical Name:
3-Cyclohexene-1-carboxylic acid, 4-[(5-chloro-2-pyridinyl)amino]-6-methyl-2-oxo-, methyl ester
CAS Number:
149221-14-7
Molecular Formula:
C14H15ClN2O3
Molecular Weight:
294.7335
IUPAC Name:
methyl 4-[(5-chloropyridin-2-yl)amino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
InChI:
InChI=1S/C14H15ClN2O3/c1-8-5-10(6-11(18)13(8)14(19)20-2)17-12-4-3-9(15)7-16-12/h3-4,6-8,13H,5H2,1-2H3,(H,16,17)
InChI Key:
BFAOEAQFZQPPRV-UHFFFAOYSA-N
SMILES:
COC(=O)C1C(C)CC(=CC1=O)Nc1ccc(cn1)Cl
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.077g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
294.735g/mol
Monoisotopic Mass:
294.077g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
68.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Enaminones 8: CoMFA and CoMSIA studies on some anticonvulsant enaminones. | Bioorganic & medicinal chemistry 20090101 |
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