1,1-dimethylisoquinolin-4-one

C11H11NO — CID 126573777

IUPAC1,1-dimethylisoquinolin-4-one
SMILESCC1(C)N=CC(=O)c2ccccc21
InChIInChI=1S/C11H11NO/c1-11(2)9-6-4-3-5-8(9)10(13)7-12-11/h3-7H,1-2H3
InChIKeyRCRUUVJWJHJMOH-UHFFFAOYSA-N
MW173.22 g/mol
LogP2.19
Rot. Bonds

About 1,1-dimethylisoquinolin-4-one

1,1-dimethylisoquinolin-4-one (PubChem CID 126573777) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 1,1-dimethylisoquinolin-4-one.

Molecular Properties

Compound Name1,1-dimethylisoquinolin-4-one
PubChem CID126573777
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name1,1-dimethylisoquinolin-4-one
SMILESCC1(C)N=CC(=O)c2ccccc21
InChIInChI=1S/C11H11NO/c1-11(2)9-6-4-3-5-8(9)10(13)7-12-11/h3-7H,1-2H3
InChIKeyRCRUUVJWJHJMOH-UHFFFAOYSA-N
XLogP2.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylisoquinolin-4-one?
The IUPAC name of 1,1-dimethylisoquinolin-4-one (CID 126573777) is 1,1-dimethylisoquinolin-4-one.
What is the SMILES notation for 1,1-dimethylisoquinolin-4-one?
The canonical SMILES for 1,1-dimethylisoquinolin-4-one is CC1(C)N=CC(=O)c2ccccc21.
What is the InChIKey of 1,1-dimethylisoquinolin-4-one?
The InChIKey is RCRUUVJWJHJMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-11(2)9-6-4-3-5-8(9)10(13)7-12-11/h3-7H,1-2H3.
What are the key properties of 1,1-dimethylisoquinolin-4-one?
1,1-dimethylisoquinolin-4-one has a molecular weight of 173.22 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylisoquinolin-4-one is sourced from PubChem (CID 126573777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).