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1165876-20-9 | 2H-Isoindole-2-carboxylic acid, 4-cyano-1,3-dihydro-, 1,1-dimethylethyl ester
CAS No: 1165876-20-9 Catalog No: AG000CTA MDL No:
Product Description
Catalog Number:
AG000CTA
Chemical Name:
2H-Isoindole-2-carboxylic acid, 4-cyano-1,3-dihydro-, 1,1-dimethylethyl ester
CAS Number:
1165876-20-9
Molecular Formula:
C14H16N2O2
Molecular Weight:
244.2890
IUPAC Name:
tert-butyl 4-cyano-1,3-dihydroisoindole-2-carboxylate
InChI:
InChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h4-6H,8-9H2,1-3H3
InChI Key:
UBZSASIIBDEUJP-UHFFFAOYSA-N
SMILES:
N#Cc1cccc2c1CN(C2)C(=O)OC(C)(C)C
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.121g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
244.294g/mol
Monoisotopic Mass:
244.121g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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