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Home > Nitro Compounds > 251300-66-0
251300-66-0 | 2H-Pyran-3-carbonitrile, 4-(methylthio)-6-(4-nitrophenyl)-2-oxo-
CAS No: 251300-66-0 Catalog No: AG002QL7 MDL No:
Product Description
Catalog Number:
AG002QL7
Chemical Name:
2H-Pyran-3-carbonitrile, 4-(methylthio)-6-(4-nitrophenyl)-2-oxo-
CAS Number:
251300-66-0
Molecular Formula:
C13H8N2O4S
Molecular Weight:
288.2786
IUPAC Name:
4-methylsulfanyl-6-(4-nitrophenyl)-2-oxopyran-3-carbonitrile
InChI:
InChI=1S/C13H8N2O4S/c1-20-12-6-11(19-13(16)10(12)7-14)8-2-4-9(5-3-8)15(17)18/h2-6H,1H3
InChI Key:
HCXQILPGWICWKB-UHFFFAOYSA-N
SMILES:
CSc1cc(oc(=O)c1C#N)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
545
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.02g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.277g/mol
Monoisotopic Mass:
288.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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