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1313712-17-2 | 1H-Pyrrole-3-carboxylic acid, 4-[(3-chlorophenyl)methyl]-, methyl ester
CAS No: 1313712-17-2 Catalog No: AG000W0E MDL No:
Product Description
Catalog Number:
AG000W0E
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 4-[(3-chlorophenyl)methyl]-, methyl ester
CAS Number:
1313712-17-2
Molecular Formula:
C13H12ClNO2
Molecular Weight:
249.6929
IUPAC Name:
methyl 4-[(3-chlorophenyl)methyl]-1H-pyrrole-3-carboxylate
InChI:
InChI=1S/C13H12ClNO2/c1-17-13(16)12-8-15-7-10(12)5-9-3-2-4-11(14)6-9/h2-4,6-8,15H,5H2,1H3
InChI Key:
CIIWYZBTMMYGHA-UHFFFAOYSA-N
SMILES:
COC(=O)c1c[nH]cc1Cc1cccc(c1)Cl
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.056g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.694g/mol
Monoisotopic Mass:
249.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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