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76689-62-8 | 1H-Pyrazole, 5-bromo-1,3-dimethyl-4-nitro-
CAS No: 76689-62-8 Catalog No: AG005J4M MDL No:
Product Description
Catalog Number:
AG005J4M
Chemical Name:
1H-Pyrazole, 5-bromo-1,3-dimethyl-4-nitro-
CAS Number:
76689-62-8
Molecular Formula:
C5H6BrN3O2
Molecular Weight:
220.0240
IUPAC Name:
5-bromo-1,3-dimethyl-4-nitropyrazole
InChI:
InChI=1S/C5H6BrN3O2/c1-3-4(9(10)11)5(6)8(2)7-3/h1-2H3
InChI Key:
IDOBLHKZPIZYPS-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(C)nn(c1Br)C
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.964g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.026g/mol
Monoisotopic Mass:
218.964g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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