Home Carboxys 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

CAS No.:
861582-93-6
Catalog Number:
AG00J541
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
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Product Description
Catalog Number:
AG00J541
Chemical Name:
4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CAS Number:
861582-93-6
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
MDL Number:
MFCD14281689
IUPAC Name:
4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
InChI:
InChI=1S/C8H9NO3/c1-4-6(3-10)7(8(11)12)5(2)9-4/h3,9H,1-2H3,(H,11,12)
InChI Key:
HIHMHNSVINECDT-UHFFFAOYSA-N
SMILES:
O=Cc1c(C)[nH]c(c1C(=O)O)C
Properties
Complexity:
205  
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:
2  
Isotope Atom Count:
0
Molecular Weight:
167.164g/mol
Monoisotopic Mass:
167.058g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
70.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5  
Properties