2,8-dimethylisoquinolin-1-one;ethane

C13H17NO — CID 142953957

IUPAC2,8-dimethylisoquinolin-1-one;ethane
SMILESCC.Cc1cccc2ccn(C)c(=O)c12
InChIInChI=1S/C11H11NO.C2H6/c1-8-4-3-5-9-6-7-12(2)11(13)10(8)9;1-2/h3-7H,1-2H3;1-2H3
InChIKeyJWUMCMBRTHURQZ-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.87
Rot. Bonds

About 2,8-dimethylisoquinolin-1-one;ethane

2,8-dimethylisoquinolin-1-one;ethane (PubChem CID 142953957) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2,8-dimethylisoquinolin-1-one;ethane.

Molecular Properties

Compound Name2,8-dimethylisoquinolin-1-one;ethane
PubChem CID142953957
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2,8-dimethylisoquinolin-1-one;ethane
SMILESCC.Cc1cccc2ccn(C)c(=O)c12
InChIInChI=1S/C11H11NO.C2H6/c1-8-4-3-5-9-6-7-12(2)11(13)10(8)9;1-2/h3-7H,1-2H3;1-2H3
InChIKeyJWUMCMBRTHURQZ-UHFFFAOYSA-N
XLogP2.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,8-dimethylnaphthalene;ethane
CID 91447117
1,3-dimethylpyridin-2-one;ethane
CID 91539152
8-methyl-2-(2-methylbutan-2-yl)isoquinolin-1-one
CID 131976790
ethane;1-methylindole;1-methyltriphenylene
CID 159697766
4,5-dimethylphenanthrene;ethane
CID 143983787
1,5-dimethylquinolin-4-one
CID 138533371
2-methyl-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one
CID 132602501
7,8-difluoro-2-methylisoquinolin-1-one
CID 176688064
4,21-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177492723
1-bromo-8-methylnaphthalene
CID 4250949
ethane;8-methyl-2H-isoquinolin-1-one
CID 142940495
4-ethyl-2,8-dimethylisoquinolin-1-one
CID 115063469

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethylisoquinolin-1-one;ethane?
The IUPAC name of 2,8-dimethylisoquinolin-1-one;ethane (CID 142953957) is 2,8-dimethylisoquinolin-1-one;ethane.
What is the SMILES notation for 2,8-dimethylisoquinolin-1-one;ethane?
The canonical SMILES for 2,8-dimethylisoquinolin-1-one;ethane is CC.Cc1cccc2ccn(C)c(=O)c12.
What is the InChIKey of 2,8-dimethylisoquinolin-1-one;ethane?
The InChIKey is JWUMCMBRTHURQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.C2H6/c1-8-4-3-5-9-6-7-12(2)11(13)10(8)9;1-2/h3-7H,1-2H3;1-2H3.
What are the key properties of 2,8-dimethylisoquinolin-1-one;ethane?
2,8-dimethylisoquinolin-1-one;ethane has a molecular weight of 203.28 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethylisoquinolin-1-one;ethane is sourced from PubChem (CID 142953957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).