Home Carboxys 1H-Pyrrole-2-carboxylic acid, 4-acetyl-1-methyl- (9CI)

1H-Pyrrole-2-carboxylic acid, 4-acetyl-1-methyl- (9CI)

CAS No.:
339011-93-7
Catalog Number:
AG00CY2K
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
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Product Description
Catalog Number:
AG00CY2K
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 4-acetyl-1-methyl- (9CI)
CAS Number:
339011-93-7
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
MDL Number:
MFCD00665069
IUPAC Name:
4-acetyl-1-methylpyrrole-2-carboxylic acid
InChI:
InChI=1S/C8H9NO3/c1-5(10)6-3-7(8(11)12)9(2)4-6/h3-4H,1-2H3,(H,11,12)
InChI Key:
FSBYELBMWQLEOB-UHFFFAOYSA-N
SMILES:
CC(=O)c1cc(n(c1)C)C(=O)O
Properties
Complexity:
214  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.058g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
167.164g/mol
Monoisotopic Mass:
167.058g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2  
Properties