4-tert-butyl-2,6-dimethylisoquinolin-1-one

C15H19NO — CID 115063422

IUPAC4-tert-butyl-2,6-dimethylisoquinolin-1-one
SMILESCc1ccc2c(=O)n(C)cc(C(C)(C)C)c2c1
InChIInChI=1S/C15H19NO/c1-10-6-7-11-12(8-10)13(15(2,3)4)9-16(5)14(11)17/h6-9H,1-5H3
InChIKeySVCPHNCXEYJABJ-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.14
Rot. Bonds

About 4-tert-butyl-2,6-dimethylisoquinolin-1-one

4-tert-butyl-2,6-dimethylisoquinolin-1-one (PubChem CID 115063422) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dimethylisoquinolin-1-one.

Molecular Properties

Compound Name4-tert-butyl-2,6-dimethylisoquinolin-1-one
PubChem CID115063422
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name4-tert-butyl-2,6-dimethylisoquinolin-1-one
SMILESCc1ccc2c(=O)n(C)cc(C(C)(C)C)c2c1
InChIInChI=1S/C15H19NO/c1-10-6-7-11-12(8-10)13(15(2,3)4)9-16(5)14(11)17/h6-9H,1-5H3
InChIKeySVCPHNCXEYJABJ-UHFFFAOYSA-N
XLogP3.14
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6-trimethylisoquinolin-1-one
CID 59073854
4-tert-butyl-8-chloro-2-methylisoquinolin-1-one
CID 115063482
5-amino-4-tert-butyl-2-methylisoquinolin-1-one
CID 115063514
7-amino-2,4-dimethylisoquinolin-1-one
CID 115063555
2,6-dimethyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 67965449
2-tert-butyl-1,7-dimethyl-4-propan-2-ylnaphthalene
CID 171579039
7-methoxy-2,4-dimethylisoquinolin-1-one
CID 115022865
methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate
CID 170903407
6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde
CID 178046629
1-tert-butyl-6-methylnaphthalene
CID 3019596
3,7-ditert-butyl-1-methylindole
CID 59882824
4-bromo-6-fluoro-2-methylisoquinolin-1-one
CID 118021521

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-dimethylisoquinolin-1-one?
The IUPAC name of 4-tert-butyl-2,6-dimethylisoquinolin-1-one (CID 115063422) is 4-tert-butyl-2,6-dimethylisoquinolin-1-one.
What is the SMILES notation for 4-tert-butyl-2,6-dimethylisoquinolin-1-one?
The canonical SMILES for 4-tert-butyl-2,6-dimethylisoquinolin-1-one is Cc1ccc2c(=O)n(C)cc(C(C)(C)C)c2c1.
What is the InChIKey of 4-tert-butyl-2,6-dimethylisoquinolin-1-one?
The InChIKey is SVCPHNCXEYJABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-10-6-7-11-12(8-10)13(15(2,3)4)9-16(5)14(11)17/h6-9H,1-5H3.
What are the key properties of 4-tert-butyl-2,6-dimethylisoquinolin-1-one?
4-tert-butyl-2,6-dimethylisoquinolin-1-one has a molecular weight of 229.32 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-dimethylisoquinolin-1-one is sourced from PubChem (CID 115063422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).