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17954-22-2 | 2(1H)-Isoquinolinecarboxylic acid, 1-cyano-, ethyl ester
CAS No: 17954-22-2 Catalog No: AG00273D MDL No:
Product Description
Catalog Number:
AG00273D
Chemical Name:
2(1H)-Isoquinolinecarboxylic acid, 1-cyano-, ethyl ester
CAS Number:
17954-22-2
Molecular Formula:
C13H12N2O2
Molecular Weight:
228.2466
IUPAC Name:
ethyl 1-cyano-1H-isoquinoline-2-carboxylate
InChI:
InChI=1S/C13H12N2O2/c1-2-17-13(16)15-8-7-10-5-3-4-6-11(10)12(15)9-14/h3-8,12H,2H2,1H3
InChI Key:
DCPDHZLDXSZNNW-UHFFFAOYSA-N
SMILES:
CCOC(=O)N1C=Cc2c(C1C#N)cccc2
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.09g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.251g/mol
Monoisotopic Mass:
228.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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