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87155-04-2 | 1H-Pyrrole-2-carboxylic acid, 3-(2-chlorophenyl)-4-cyano-, ethyl ester
CAS No: 87155-04-2 Catalog No: AG004T9Z MDL No:
Product Description
Catalog Number:
AG004T9Z
Chemical Name:
1H-Pyrrole-2-carboxylic acid, 3-(2-chlorophenyl)-4-cyano-, ethyl ester
CAS Number:
87155-04-2
Molecular Formula:
C14H11ClN2O2
Molecular Weight:
274.7023
IUPAC Name:
ethyl 3-(2-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate
InChI:
InChI=1S/C14H11ClN2O2/c1-2-19-14(18)13-12(9(7-16)8-17-13)10-5-3-4-6-11(10)15/h3-6,8,17H,2H2,1H3
InChI Key:
XUSJWQZDJNSHKW-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]cc(c1c1ccccc1Cl)C#N
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.051g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.704g/mol
Monoisotopic Mass:
274.051g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
65.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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