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188524-66-5 | 1H-Pyrrole-3-carboxylic acid, 4-(4-methylphenyl)-, methyl ester
CAS No: 188524-66-5 Catalog No: AG002GYD MDL No:
Product Description
Catalog Number:
AG002GYD
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 4-(4-methylphenyl)-, methyl ester
CAS Number:
188524-66-5
Molecular Formula:
C13H13NO2
Molecular Weight:
215.2478
IUPAC Name:
methyl 4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
InChI:
InChI=1S/C13H13NO2/c1-9-3-5-10(6-4-9)11-7-14-8-12(11)13(15)16-2/h3-8,14H,1-2H3
InChI Key:
HXBXYFBJILFUBH-UHFFFAOYSA-N
SMILES:
COC(=O)c1c[nH]cc1c1ccc(cc1)C
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.095g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
215.252g/mol
Monoisotopic Mass:
215.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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