6,7-dimethyl-8aH-isoquinolin-1-one

C11H11NO — CID 85279786

IUPAC6,7-dimethyl-8aH-isoquinolin-1-one
SMILESCC1=CC2=CC=NC(=O)C2C=C1C
InChIInChI=1S/C11H11NO/c1-7-5-9-3-4-12-11(13)10(9)6-8(7)2/h3-6,10H,1-2H3
InChIKeyVIOGRBNYFYPZGD-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.05
Rot. Bonds

About 6,7-dimethyl-8aH-isoquinolin-1-one

6,7-dimethyl-8aH-isoquinolin-1-one (PubChem CID 85279786) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 6,7-dimethyl-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethyl-8aH-isoquinolin-1-one
PubChem CID85279786
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name6,7-dimethyl-8aH-isoquinolin-1-one
SMILESCC1=CC2=CC=NC(=O)C2C=C1C
InChIInChI=1S/C11H11NO/c1-7-5-9-3-4-12-11(13)10(9)6-8(7)2/h3-6,10H,1-2H3
InChIKeyVIOGRBNYFYPZGD-UHFFFAOYSA-N
XLogP2.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-fluoro-8aH-isoquinolin-1-one
CID 72210889
7-(trifluoromethyl)-8aH-isoquinolin-1-one
CID 72211761
6-(trifluoromethyl)-8aH-isoquinolin-1-one
CID 72211762
6-cyclopropyl-8-fluoro-8aH-isoquinolin-1-one
CID 72295287
6-bromo-8-fluoro-8aH-isoquinolin-1-one
CID 72400156
7-fluoro-8aH-isoquinolin-1-one
CID 73877860
8-fluoro-8aH-isoquinolin-1-one
CID 75089230
7,8-difluoro-4-methyl-8aH-isoquinolin-1-one
CID 77620791
8aH-isoquinolin-1-one
CID 45051642
ethane;4-methyl-8aH-isoquinolin-1-one
CID 56630927
4-methyl-8aH-isoquinolin-1-one
CID 56630928
7,8-dimethyl-10aH-benzo[g]isoquinolin-1-one
CID 72475894

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-8aH-isoquinolin-1-one?
The IUPAC name of 6,7-dimethyl-8aH-isoquinolin-1-one (CID 85279786) is 6,7-dimethyl-8aH-isoquinolin-1-one.
What is the SMILES notation for 6,7-dimethyl-8aH-isoquinolin-1-one?
The canonical SMILES for 6,7-dimethyl-8aH-isoquinolin-1-one is CC1=CC2=CC=NC(=O)C2C=C1C.
What is the InChIKey of 6,7-dimethyl-8aH-isoquinolin-1-one?
The InChIKey is VIOGRBNYFYPZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-7-5-9-3-4-12-11(13)10(9)6-8(7)2/h3-6,10H,1-2H3.
What are the key properties of 6,7-dimethyl-8aH-isoquinolin-1-one?
6,7-dimethyl-8aH-isoquinolin-1-one has a molecular weight of 173.21 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-8aH-isoquinolin-1-one is sourced from PubChem (CID 85279786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).