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Home > Nitro Compounds > 97651-06-4
97651-06-4 | ETHYL 1,4,5,6-TETRAHYDRO-5-CYANO-2-METHYL-4-(4-NITROPHENYL)-6-THIOXONICOTINATE
CAS No: 97651-06-4 Catalog No: AG00H886 MDL No:
Product Description
Catalog Number:
AG00H886
Chemical Name:
ETHYL 1,4,5,6-TETRAHYDRO-5-CYANO-2-METHYL-4-(4-NITROPHENYL)-6-THIOXONICOTINATE
CAS Number:
97651-06-4
Molecular Formula:
C16H15N3O4S
Molecular Weight:
345.3730
IUPAC Name:
ethyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
InChI:
InChI=1S/C16H15N3O4S/c1-3-23-16(20)13-9(2)18-15(24)12(8-17)14(13)10-4-6-11(7-5-10)19(21)22/h4-7,12,14H,3H2,1-2H3,(H,18,24)
InChI Key:
CWAQSLGYZKJCNS-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1=C(C)NC(=S)C(C1c1ccc(cc1)[N+](=O)[O-])C#N
Properties
Complexity:
623
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.078g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
345.373g/mol
Monoisotopic Mass:
345.078g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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