1,6-dimethyl-2H-isoquinolin-3-one

C11H11NO — CID 3240963

IUPAC1,6-dimethyl-2H-isoquinolin-3-one
SMILESCc1ccc2c(C)[nH]c(=O)cc2c1
InChIInChI=1S/C11H11NO/c1-7-3-4-10-8(2)12-11(13)6-9(10)5-7/h3-6H,1-2H3,(H,12,13)
InChIKeyVXLDPSCBRSUMIO-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.14
Rot. Bonds

About 1,6-dimethyl-2H-isoquinolin-3-one

1,6-dimethyl-2H-isoquinolin-3-one (PubChem CID 3240963) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 1,6-dimethyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1,6-dimethyl-2H-isoquinolin-3-one
PubChem CID3240963
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name1,6-dimethyl-2H-isoquinolin-3-one
SMILESCc1ccc2c(C)[nH]c(=O)cc2c1
InChIInChI=1S/C11H11NO/c1-7-3-4-10-8(2)12-11(13)6-9(10)5-7/h3-6H,1-2H3,(H,12,13)
InChIKeyVXLDPSCBRSUMIO-UHFFFAOYSA-N
XLogP2.14
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2H-isoquinolin-3-one?
The IUPAC name of 1,6-dimethyl-2H-isoquinolin-3-one (CID 3240963) is 1,6-dimethyl-2H-isoquinolin-3-one.
What is the SMILES notation for 1,6-dimethyl-2H-isoquinolin-3-one?
The canonical SMILES for 1,6-dimethyl-2H-isoquinolin-3-one is Cc1ccc2c(C)[nH]c(=O)cc2c1.
What is the InChIKey of 1,6-dimethyl-2H-isoquinolin-3-one?
The InChIKey is VXLDPSCBRSUMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-7-3-4-10-8(2)12-11(13)6-9(10)5-7/h3-6H,1-2H3,(H,12,13).
What are the key properties of 1,6-dimethyl-2H-isoquinolin-3-one?
1,6-dimethyl-2H-isoquinolin-3-one has a molecular weight of 173.21 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2H-isoquinolin-3-one is sourced from PubChem (CID 3240963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).