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Home > Nitro Compounds > 76592-09-1
76592-09-1 | 4(1H)-Pyrimidinone, 2-(ethylthio)-5-nitro-
CAS No: 76592-09-1 Catalog No: AG005B1E MDL No:
Product Description
Catalog Number:
AG005B1E
Chemical Name:
4(1H)-Pyrimidinone, 2-(ethylthio)-5-nitro-
CAS Number:
76592-09-1
Molecular Formula:
C6H7N3O3S
Molecular Weight:
201.2031
IUPAC Name:
2-ethylsulfanyl-5-nitro-1H-pyrimidin-6-one
InChI:
InChI=1S/C6H7N3O3S/c1-2-13-6-7-3-4(9(11)12)5(10)8-6/h3H,2H2,1H3,(H,7,8,10)
InChI Key:
OCJIBKGDAGWHBA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c[nH]c(nc1=O)SCC
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.021g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
201.2g/mol
Monoisotopic Mass:
201.021g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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