2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one

C18H19NO — CID 144752598

IUPAC2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one
SMILESCCc1cc2cccc(C)c2c(=O)n1C1=CCCC=C1
InChIInChI=1S/C18H19NO/c1-3-15-12-14-9-7-8-13(2)17(14)18(20)19(15)16-10-5-4-6-11-16/h5,7-12H,3-4,6H2,1-2H3
InChIKeyMCZDAXQTMRIPAC-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.06
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one

2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one (PubChem CID 144752598) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one
PubChem CID144752598
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one
SMILESCCc1cc2cccc(C)c2c(=O)n1C1=CCCC=C1
InChIInChI=1S/C18H19NO/c1-3-15-12-14-9-7-8-13(2)17(14)18(20)19(15)16-10-5-4-6-11-16/h5,7-12H,3-4,6H2,1-2H3
InChIKeyMCZDAXQTMRIPAC-UHFFFAOYSA-N
XLogP4.06
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one (CID 144752598) is 2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one is CCc1cc2cccc(C)c2c(=O)n1C1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one?
The InChIKey is MCZDAXQTMRIPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-3-15-12-14-9-7-8-13(2)17(14)18(20)19(15)16-10-5-4-6-11-16/h5,7-12H,3-4,6H2,1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one?
2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one has a molecular weight of 265.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-3-ethyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 144752598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).