200,000+ products from a single source!
sales@angenechem.com
100616-09-9 | 4-Pyridinecarboxylic acid, 3-cyano-6-(1,1-dimethylethyl)-1,2-dihydro-2-oxo-, ethyl ester
CAS No: 100616-09-9 Catalog No: AG0002HV MDL No:MFCD00173781
Product Description
Catalog Number:
AG0002HV
Chemical Name:
4-Pyridinecarboxylic acid, 3-cyano-6-(1,1-dimethylethyl)-1,2-dihydro-2-oxo-, ethyl ester
CAS Number:
100616-09-9
Molecular Formula:
C13H16N2O3
Molecular Weight:
248.2777
MDL Number:
MFCD00173781
IUPAC Name:
ethyl 6-tert-butyl-3-cyano-2-oxo-1H-pyridine-4-carboxylate
InChI:
InChI=1S/C13H16N2O3/c1-5-18-12(17)8-6-10(13(2,3)4)15-11(16)9(8)7-14/h6H,5H2,1-4H3,(H,15,16)
InChI Key:
ATDUMDBRIKHOSH-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc([nH]c(=O)c1C#N)C(C)(C)C
Properties
Complexity:
498
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.282g/mol
Monoisotopic Mass:
248.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.