Home Carboxys 3-Isothiazolecarboxylic acid, 5-nitro-

3-Isothiazolecarboxylic acid, 5-nitro-

CAS No.:
36778-15-1
Catalog Number:
AG00C6DF
Molecular Formula:
C4H2N2O4S
Molecular Weight:
174.1347
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Product Description
Catalog Number:
AG00C6DF
Chemical Name:
3-Isothiazolecarboxylic acid, 5-nitro-
CAS Number:
36778-15-1
Molecular Formula:
C4H2N2O4S
Molecular Weight:
174.1347
MDL Number:
MFCD11042296
IUPAC Name:
5-nitro-1,2-thiazole-3-carboxylic acid
InChI:
InChI=1S/C4H2N2O4S/c7-4(8)2-1-3(6(9)10)11-5-2/h1H,(H,7,8)
InChI Key:
VYNSNKZEWKFVJN-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1snc(c1)C(=O)O
Properties
Complexity:
191  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
173.974g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
174.13g/mol
Monoisotopic Mass:
173.974g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  
Properties