1,6,8-trimethyl-2H-isoquinolin-3-one

C12H13NO — CID 3237710

IUPAC1,6,8-trimethyl-2H-isoquinolin-3-one
SMILESCc1cc(C)c2c(C)[nH]c(=O)cc2c1
InChIInChI=1S/C12H13NO/c1-7-4-8(2)12-9(3)13-11(14)6-10(12)5-7/h4-6H,1-3H3,(H,13,14)
InChIKeyYBPMQELHUMBDGW-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.45
Rot. Bonds

About 1,6,8-trimethyl-2H-isoquinolin-3-one

1,6,8-trimethyl-2H-isoquinolin-3-one (PubChem CID 3237710) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1,6,8-trimethyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1,6,8-trimethyl-2H-isoquinolin-3-one
PubChem CID3237710
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1,6,8-trimethyl-2H-isoquinolin-3-one
SMILESCc1cc(C)c2c(C)[nH]c(=O)cc2c1
InChIInChI=1S/C12H13NO/c1-7-4-8(2)12-9(3)13-11(14)6-10(12)5-7/h4-6H,1-3H3,(H,13,14)
InChIKeyYBPMQELHUMBDGW-UHFFFAOYSA-N
XLogP2.45
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,8-Dimethylisoquinolin-3-ol
CID 3238513
1,6-Dimethylisoquinolin-3-ol
CID 3240963
1-Methylisoquinolin-3-ol
CID 3242031
4,6-Dimethylpyridin-2-ol
CID 226288
5,6-Dimethyl-2-pyridone
CID 119785
4-Methyl-5,6,7,8-tetrahydroquinolin-2(1h)-one
CID 289263
3-Methyl-6-propyl-1h-pyridin-2-one
CID 12354332
1,4-dimethyl-2H-isoquinolin-3-one
CID 15252083
5-Amino-4,6-dimethylpyridin-2(1H)-one
CID 23008633
Indeno-indolone
CID 140446081
1-tert-butyl-6-fluoro-2H-isoquinolin-3-one
CID 90892190
(6S)-7-bromo-6-fluoro-4-methyl-5,6-dihydro-1H-quinolin-2-one
CID 117663048

Frequently Asked Questions

What is the IUPAC name of 1,6,8-trimethyl-2H-isoquinolin-3-one?
The IUPAC name of 1,6,8-trimethyl-2H-isoquinolin-3-one (CID 3237710) is 1,6,8-trimethyl-2H-isoquinolin-3-one.
What is the SMILES notation for 1,6,8-trimethyl-2H-isoquinolin-3-one?
The canonical SMILES for 1,6,8-trimethyl-2H-isoquinolin-3-one is Cc1cc(C)c2c(C)[nH]c(=O)cc2c1.
What is the InChIKey of 1,6,8-trimethyl-2H-isoquinolin-3-one?
The InChIKey is YBPMQELHUMBDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-7-4-8(2)12-9(3)13-11(14)6-10(12)5-7/h4-6H,1-3H3,(H,13,14).
What are the key properties of 1,6,8-trimethyl-2H-isoquinolin-3-one?
1,6,8-trimethyl-2H-isoquinolin-3-one has a molecular weight of 187.24 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,8-trimethyl-2H-isoquinolin-3-one is sourced from PubChem (CID 3237710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).