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Home > Indoles and Oxindole > 15861-24-2
15861-24-2 | 5-Cyanoindole
CAS No: 15861-24-2 Catalog No: AG001QCJ MDL No:MFCD00005669
Product Description
Catalog Number:
AG001QCJ
Chemical Name:
5-Cyanoindole
CAS Number:
15861-24-2
Molecular Formula:
C9H6N2
Molecular Weight:
142.1573
MDL Number:
MFCD00005669
IUPAC Name:
1H-indole-5-carbonitrile
InChI:
InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H
InChI Key:
YHYLDEVWYOFIJK-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)cc[nH]2
EC Number:
239-986-4
Properties
Complexity:
191
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
142.053g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
142.161g/mol
Monoisotopic Mass:
142.053g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
39.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| The structure of 5-cyanoindole in the ground and the lowest electronically excited singlet states, deduced from rotationally resolved electronic spectroscopy and ab initio theory. | Physical chemistry chemical physics : PCCP 20120807 |
| 4-(1H-Tetra-zol-5-yl)-1H-indole. | Acta crystallographica. Section E, Structure reports online 20100901 |
| Nucleophilic reactivities of indoles. | The Journal of organic chemistry 20061124 |
| 1H NMR spectral studies on the polymerization mechanism of indole and its derivatives. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20060301 |
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