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142015-91-6 | Benzoic acid, 4-(2-bromo-5-cyano-3-methyl-1H-pyrrol-1-yl)-, ethyl ester
CAS No: 142015-91-6 Catalog No: AG001HKG MDL No:
Product Description
Catalog Number:
AG001HKG
Chemical Name:
Benzoic acid, 4-(2-bromo-5-cyano-3-methyl-1H-pyrrol-1-yl)-, ethyl ester
CAS Number:
142015-91-6
Molecular Formula:
C15H13BrN2O2
Molecular Weight:
333.1799
IUPAC Name:
ethyl 4-(2-bromo-5-cyano-3-methylpyrrol-1-yl)benzoate
InChI:
InChI=1S/C15H13BrN2O2/c1-3-20-15(19)11-4-6-12(7-5-11)18-13(9-17)8-10(2)14(18)16/h4-8H,3H2,1-2H3
InChI Key:
GWXCXWCSQXEEGL-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)n1c(C#N)cc(c1Br)C
Properties
Complexity:
398
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.016g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.185g/mol
Monoisotopic Mass:
332.016g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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