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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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).