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851195-35-2 | 1H-Pyrrole-2-carboxylicacid, 3-(4-bromophenyl)-4-cyano-5-ethyl-1-methyl-, ethyl ester
CAS No: 851195-35-2 Catalog No: AG004O4A MDL No:
Product Description
Catalog Number:
AG004O4A
Chemical Name:
1H-Pyrrole-2-carboxylicacid, 3-(4-bromophenyl)-4-cyano-5-ethyl-1-methyl-, ethyl ester
CAS Number:
851195-35-2
Molecular Formula:
C17H17BrN2O2
Molecular Weight:
361.2331
IUPAC Name:
ethyl 3-(4-bromophenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
InChI:
InChI=1S/C17H17BrN2O2/c1-4-14-13(10-19)15(11-6-8-12(18)9-7-11)16(20(14)3)17(21)22-5-2/h6-9H,4-5H2,1-3H3
InChI Key:
JNGAPOXDIKOBTD-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(c2ccc(cc2)Br)c(c(n1C)CC)C#N
Properties
Complexity:
439
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.047g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
361.239g/mol
Monoisotopic Mass:
360.047g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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