2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone

C18H19ClN2O — CID 66558202

IUPAC2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone
SMILESO=C(CC1c2c(Cl)cccc2-c2cncn21)C1CCCCC1
InChIInChI=1S/C18H19ClN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15H,1-3,5-6,9H2
InChIKeyVMECNHQWBVFGNI-UHFFFAOYSA-N
MW314.82 g/mol
LogP4.65
Rot. Bonds3

About 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone

2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone (PubChem CID 66558202) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone
PubChem CID66558202
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone
SMILESO=C(CC1c2c(Cl)cccc2-c2cncn21)C1CCCCC1
InChIInChI=1S/C18H19ClN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15H,1-3,5-6,9H2
InChIKeyVMECNHQWBVFGNI-UHFFFAOYSA-N
XLogP4.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone?
The IUPAC name of 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone (CID 66558202) is 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone.
What is the SMILES notation for 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone?
The canonical SMILES for 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone is O=C(CC1c2c(Cl)cccc2-c2cncn21)C1CCCCC1.
What is the InChIKey of 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone?
The InChIKey is VMECNHQWBVFGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15H,1-3,5-6,9H2.
What are the key properties of 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone?
2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone has a molecular weight of 314.82 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-cyclohexylethanone is sourced from PubChem (CID 66558202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).