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894074-71-6 | 1H-Pyrrole-3-carboxylicacid, 4-(4-cyanophenyl)-5-ethyl-2-methyl-
CAS No: 894074-71-6 Catalog No: AG003VSQ MDL No:
Product Description
Catalog Number:
AG003VSQ
Chemical Name:
1H-Pyrrole-3-carboxylicacid, 4-(4-cyanophenyl)-5-ethyl-2-methyl-
CAS Number:
894074-71-6
Molecular Formula:
C15H14N2O2
Molecular Weight:
254.2839
IUPAC Name:
4-(4-cyanophenyl)-5-ethyl-2-methyl-1H-pyrrole-3-carboxylic acid
InChI:
InChI=1S/C15H14N2O2/c1-3-12-14(13(15(18)19)9(2)17-12)11-6-4-10(8-16)5-7-11/h4-7,17H,3H2,1-2H3,(H,18,19)
InChI Key:
DROCZWURXKYKPR-UHFFFAOYSA-N
SMILES:
CCc1[nH]c(c(c1c1ccc(cc1)C#N)C(=O)O)C
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.106g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
254.289g/mol
Monoisotopic Mass:
254.106g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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