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310431-13-1 | 1H-Pyrrole-3-carboxylic acid, 5-cyano-4-phenyl-, ethyl ester
CAS No: 310431-13-1 Catalog No: AG0031Z1 MDL No:
Product Description
Catalog Number:
AG0031Z1
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 5-cyano-4-phenyl-, ethyl ester
CAS Number:
310431-13-1
Molecular Formula:
C14H12N2O2
Molecular Weight:
240.2573
IUPAC Name:
ethyl 5-cyano-4-phenyl-1H-pyrrole-3-carboxylate
InChI:
InChI=1S/C14H12N2O2/c1-2-18-14(17)11-9-16-12(8-15)13(11)10-6-4-3-5-7-10/h3-7,9,16H,2H2,1H3
InChI Key:
XLUCRSMGHKJWSF-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c[nH]c(c1c1ccccc1)C#N
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.09g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
240.262g/mol
Monoisotopic Mass:
240.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
65.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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