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87388-38-3 | Benzoic acid, 2-(4-cyano-1H-pyrrol-3-yl)-, ethyl ester
CAS No: 87388-38-3 Catalog No: AG004K3G MDL No:
Product Description
Catalog Number:
AG004K3G
Chemical Name:
Benzoic acid, 2-(4-cyano-1H-pyrrol-3-yl)-, ethyl ester
CAS Number:
87388-38-3
Molecular Formula:
C14H12N2O2
Molecular Weight:
240.2573
IUPAC Name:
ethyl 2-(4-cyano-1H-pyrrol-3-yl)benzoate
InChI:
InChI=1S/C14H12N2O2/c1-2-18-14(17)12-6-4-3-5-11(12)13-9-16-8-10(13)7-15/h3-6,8-9,16H,2H2,1H3
InChI Key:
GHLXHCNPKAEEDD-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccccc1c1c[nH]cc1C#N
Properties
Complexity:
347
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:
2.3
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