Home Other Building Blocks 1-METHYL-4-NITRO-1H-IMIDAZOLE-5-CARBOXYLIC ACID

1-METHYL-4-NITRO-1H-IMIDAZOLE-5-CARBOXYLIC ACID

CAS No.:
54828-05-6
Catalog Number:
AG00DDIM
Molecular Formula:
C5H5N3O4
Molecular Weight:
171.1109
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Product Description
Catalog Number:
AG00DDIM
Chemical Name:
1-METHYL-4-NITRO-1H-IMIDAZOLE-5-CARBOXYLIC ACID
CAS Number:
54828-05-6
Molecular Formula:
C5H5N3O4
Molecular Weight:
171.1109
MDL Number:
MFCD00630429
IUPAC Name:
3-methyl-5-nitroimidazole-4-carboxylic acid
InChI:
InChI=1S/C5H5N3O4/c1-7-2-6-4(8(11)12)3(7)5(9)10/h2H,1H3,(H,9,10)
InChI Key:
XYGGCGCFZDEPOI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ncn(c1C(=O)O)C
Properties
Complexity:
213  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.028g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
171.112g/mol
Monoisotopic Mass:
171.028g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
Properties