Home Carboxys 5-tert-butyl-1H-pyrrole-2-carboxylic acid

5-tert-butyl-1H-pyrrole-2-carboxylic acid

CAS No.:
934353-26-1
Catalog Number:
AG01E3HF
Molecular Formula:
C9H13NO2
Molecular Weight:
167.2050
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Product Description
Catalog Number:
AG01E3HF
Chemical Name:
5-tert-butyl-1H-pyrrole-2-carboxylic acid
CAS Number:
934353-26-1
Molecular Formula:
C9H13NO2
Molecular Weight:
167.2050
MDL Number:
MFCD07375474
IUPAC Name:
5-tert-butyl-1H-pyrrole-2-carboxylic acid
InChI:
InChI=1S/C9H13NO2/c1-9(2,3)7-5-4-6(10-7)8(11)12/h4-5,10H,1-3H3,(H,11,12)
InChI Key:
QQHDAVVIMVCGSZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc([nH]1)C(C)(C)C
Properties
Complexity:
184  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.095g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
167.208g/mol
Monoisotopic Mass:
167.095g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
53.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Properties