2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile

C15H17ClN2 — CID 82746847

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCC2CCCCC21
InChIInChI=1S/C15H17ClN2/c16-13-5-6-15(12(9-13)10-17)18-8-7-11-3-1-2-4-14(11)18/h5-6,9,11,14H,1-4,7-8H2
InChIKeyMMJUNEWBYWEHRC-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.98
Rot. Bonds1

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile (PubChem CID 82746847) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile
PubChem CID82746847
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CCC2CCCCC21
InChIInChI=1S/C15H17ClN2/c16-13-5-6-15(12(9-13)10-17)18-8-7-11-3-1-2-4-14(11)18/h5-6,9,11,14H,1-4,7-8H2
InChIKeyMMJUNEWBYWEHRC-UHFFFAOYSA-N
XLogP3.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile (CID 82746847) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile?
The InChIKey is MMJUNEWBYWEHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c16-13-5-6-15(12(9-13)10-17)18-8-7-11-3-1-2-4-14(11)18/h5-6,9,11,14H,1-4,7-8H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile has a molecular weight of 260.77 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile is sourced from PubChem (CID 82746847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).