5-tert-butyl-2H-isoquinolin-3-one

C13H15NO — CID 139382730

IUPAC5-tert-butyl-2H-isoquinolin-3-one
SMILESCC(C)(C)c1cccc2c[nH]c(=O)cc12
InChIInChI=1S/C13H15NO/c1-13(2,3)11-6-4-5-9-8-14-12(15)7-10(9)11/h4-8H,1-3H3,(H,14,15)
InChIKeyATRCZDAEVFJYQJ-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.83
Rot. Bonds

About 5-tert-butyl-2H-isoquinolin-3-one

5-tert-butyl-2H-isoquinolin-3-one (PubChem CID 139382730) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 5-tert-butyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5-tert-butyl-2H-isoquinolin-3-one
PubChem CID139382730
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name5-tert-butyl-2H-isoquinolin-3-one
SMILESCC(C)(C)c1cccc2c[nH]c(=O)cc12
InChIInChI=1S/C13H15NO/c1-13(2,3)11-6-4-5-9-8-14-12(15)7-10(9)11/h4-8H,1-3H3,(H,14,15)
InChIKeyATRCZDAEVFJYQJ-UHFFFAOYSA-N
XLogP2.83
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-tert-butyl-2H-isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2H-isoquinolin-3-one
CID 67521260
(8-tert-butylnaphthalen-2-yl)phosphane
CID 166789589
1,7-ditert-butylnaphthalene
CID 59350345
5-nitro-2H-isoquinolin-3-one
CID 22337603
1-tert-butyl-7-methoxynaphthalene
CID 608110
1-tert-butyl-6-methylnaphthalene
CID 3019596
5-tert-butyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 166839491
5-[[(E)-6,6-dimethyl-4-methylidenehept-2-en-2-yl]amino]-2H-isoquinolin-3-one
CID 143637065
5-tert-butyl-3,4-dihydro-2H-anthracen-1-one
CID 174650762
2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
CID 158611419
ethane;4-methyl-2H-isoquinolin-3-one
CID 144872721
10-tert-butylnaphtho[2,3-b][1]benzofuran
CID 164787377

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2H-isoquinolin-3-one?
The IUPAC name of 5-tert-butyl-2H-isoquinolin-3-one (CID 139382730) is 5-tert-butyl-2H-isoquinolin-3-one.
What is the SMILES notation for 5-tert-butyl-2H-isoquinolin-3-one?
The canonical SMILES for 5-tert-butyl-2H-isoquinolin-3-one is CC(C)(C)c1cccc2c[nH]c(=O)cc12.
What is the InChIKey of 5-tert-butyl-2H-isoquinolin-3-one?
The InChIKey is ATRCZDAEVFJYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2,3)11-6-4-5-9-8-14-12(15)7-10(9)11/h4-8H,1-3H3,(H,14,15).
What are the key properties of 5-tert-butyl-2H-isoquinolin-3-one?
5-tert-butyl-2H-isoquinolin-3-one has a molecular weight of 201.27 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2H-isoquinolin-3-one is sourced from PubChem (CID 139382730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).