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878-86-4 | 2,4(1H,3H)-Pyrimidinedione,6-chloro-3-methyl-5-nitro-
CAS No: 878-86-4 Catalog No: AG004E72 MDL No:MFCD00457031
Product Description
Catalog Number:
AG004E72
Chemical Name:
2,4(1H,3H)-Pyrimidinedione,6-chloro-3-methyl-5-nitro-
CAS Number:
878-86-4
Molecular Formula:
C5H4ClN3O4
Molecular Weight:
205.5560
MDL Number:
MFCD00457031
IUPAC Name:
6-chloro-3-methyl-5-nitro-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C5H4ClN3O4/c1-8-4(10)2(9(12)13)3(6)7-5(8)11/h1H3,(H,7,11)
InChI Key:
PRHMVAKNXHWSJP-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(Cl)[nH]c(=O)n(c1=O)C
NSC Number:
61553
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.989g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
205.554g/mol
Monoisotopic Mass:
204.989g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
95.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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