2-cyclohexyl-4-methylisoquinolin-1-one

C16H19NO — CID 13298672

IUPAC2-cyclohexyl-4-methylisoquinolin-1-one
SMILESCc1cn(C2CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C16H19NO/c1-12-11-17(13-7-3-2-4-8-13)16(18)15-10-6-5-9-14(12)15/h5-6,9-11,13H,2-4,7-8H2,1H3
InChIKeyGPIMRAPUAVOVFF-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.82
Rot. Bonds1

About 2-cyclohexyl-4-methylisoquinolin-1-one

2-cyclohexyl-4-methylisoquinolin-1-one (PubChem CID 13298672) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-cyclohexyl-4-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-cyclohexyl-4-methylisoquinolin-1-one
PubChem CID13298672
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2-cyclohexyl-4-methylisoquinolin-1-one
SMILESCc1cn(C2CCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C16H19NO/c1-12-11-17(13-7-3-2-4-8-13)16(18)15-10-6-5-9-14(12)15/h5-6,9-11,13H,2-4,7-8H2,1H3
InChIKeyGPIMRAPUAVOVFF-UHFFFAOYSA-N
XLogP3.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-methylisoquinolin-1-one?
The IUPAC name of 2-cyclohexyl-4-methylisoquinolin-1-one (CID 13298672) is 2-cyclohexyl-4-methylisoquinolin-1-one.
What is the SMILES notation for 2-cyclohexyl-4-methylisoquinolin-1-one?
The canonical SMILES for 2-cyclohexyl-4-methylisoquinolin-1-one is Cc1cn(C2CCCCC2)c(=O)c2ccccc12.
What is the InChIKey of 2-cyclohexyl-4-methylisoquinolin-1-one?
The InChIKey is GPIMRAPUAVOVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-12-11-17(13-7-3-2-4-8-13)16(18)15-10-6-5-9-14(12)15/h5-6,9-11,13H,2-4,7-8H2,1H3.
What are the key properties of 2-cyclohexyl-4-methylisoquinolin-1-one?
2-cyclohexyl-4-methylisoquinolin-1-one has a molecular weight of 241.33 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-methylisoquinolin-1-one is sourced from PubChem (CID 13298672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).