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115976-53-9 | 1H-Pyrrole-2-carboxylic acid, 5-formyl-4-methyl-, methyl ester
CAS No: 115976-53-9 Catalog No: AG000H96 MDL No:
Product Description
Catalog Number:
AG000H96
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 5-formyl-4-methyl-, methyl ester
CAS Number:
115976-53-9
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
IUPAC Name:
methyl 5-formyl-4-methyl-1H-pyrrole-2-carboxylate
InChI:
InChI=1S/C8H9NO3/c1-5-3-6(8(11)12-2)9-7(5)4-10/h3-4,9H,1-2H3
InChI Key:
GAECOUZGGNKDSP-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(c([nH]1)C=O)C
Properties
Complexity:
193
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:
3
Topological Polar Surface Area:
59.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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