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120049-79-8 | 3-Pyridazinecarboxylic acid, 5-cyano-1,6-dihydro-6-imino-4-methyl-1-(4-methylphenyl)-, ethyl ester
CAS No: 120049-79-8 Catalog No: AG000Q6R MDL No:MFCD00828950
Product Description
Catalog Number:
AG000Q6R
Chemical Name:
3-Pyridazinecarboxylic acid, 5-cyano-1,6-dihydro-6-imino-4-methyl-1-(4-methylphenyl)-, ethyl ester
CAS Number:
120049-79-8
Molecular Formula:
C16H16N4O2
Molecular Weight:
296.3238
MDL Number:
MFCD00828950
IUPAC Name:
ethyl 5-cyano-6-imino-4-methyl-1-(4-methylphenyl)pyridazine-3-carboxylate
InChI:
InChI=1S/C16H16N4O2/c1-4-22-16(21)14-11(3)13(9-17)15(18)20(19-14)12-7-5-10(2)6-8-12/h5-8,18H,4H2,1-3H3
InChI Key:
KXDZPBUIBOPOIV-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1nn(c2ccc(cc2)C)c(=N)c(c1C)C#N
Properties
Complexity:
589
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.127g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
296.33g/mol
Monoisotopic Mass:
296.127g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
89.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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