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126718-04-5

126718-04-5 | 1H-Indole-2-carboxylic acid, 1-(cyanomethyl)-, ethyl ester

CAS No: 126718-04-5 Catalog No: AG000T4Z MDL No:

Product Description

Catalog Number:
AG000T4Z
Chemical Name:
1H-Indole-2-carboxylic acid, 1-(cyanomethyl)-, ethyl ester
CAS Number:
126718-04-5
Molecular Formula:
C13H12N2O2
Molecular Weight:
228.2466
IUPAC Name:
ethyl 1-(cyanomethyl)indole-2-carboxylate
InChI:
InChI=1S/C13H12N2O2/c1-2-17-13(16)12-9-10-5-3-4-6-11(10)15(12)8-7-14/h3-6,9H,2,8H2,1H3
InChI Key:
BORDUBSKEZATIX-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc2c(n1CC#N)cccc2

Properties

Complexity:
334  
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:
4  
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  

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