4-tert-butyl-8-chloro-2-methylisoquinolin-1-one

C14H16ClNO — CID 115063482

IUPAC4-tert-butyl-8-chloro-2-methylisoquinolin-1-one
SMILESCn1cc(C(C)(C)C)c2cccc(Cl)c2c1=O
InChIInChI=1S/C14H16ClNO/c1-14(2,3)10-8-16(4)13(17)12-9(10)6-5-7-11(12)15/h5-8H,1-4H3
InChIKeyYPXQJTLLMYHJIX-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.49
Rot. Bonds

About 4-tert-butyl-8-chloro-2-methylisoquinolin-1-one

4-tert-butyl-8-chloro-2-methylisoquinolin-1-one (PubChem CID 115063482) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-tert-butyl-8-chloro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-tert-butyl-8-chloro-2-methylisoquinolin-1-one
PubChem CID115063482
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name4-tert-butyl-8-chloro-2-methylisoquinolin-1-one
SMILESCn1cc(C(C)(C)C)c2cccc(Cl)c2c1=O
InChIInChI=1S/C14H16ClNO/c1-14(2,3)10-8-16(4)13(17)12-9(10)6-5-7-11(12)15/h5-8H,1-4H3
InChIKeyYPXQJTLLMYHJIX-UHFFFAOYSA-N
XLogP3.49
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-8-chloro-2-methylisoquinolin-1-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-amino-4-tert-butyl-2-methylisoquinolin-1-one
CID 115063514
3,7-ditert-butyl-1-methylindole
CID 59882824
4-tert-butyl-5-chloro-2H-isoquinolin-1-one
CID 115063180
methyl 4-tert-butyl-2-methyl-1-oxoisoquinoline-5-carboxylate
CID 170903407
4-tert-butyl-2,6-dimethylisoquinolin-1-one
CID 115063422
3-(2-bromoethyl)-5-chloro-2-methylphthalazine-1,4-dione
CID 90682390
4-tert-butyl-8-chloro-2H-phthalazin-1-one
CID 59485478
5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one
CID 115041211
2-(3-aminopropyl)-5-chloro-3-methylphthalazine-1,4-dione
CID 90682383
2-(7-chloro-1-methylindol-3-yl)-N,2-dimethylpropan-1-amine
CID 84634147
2,5-ditert-butyl-4-methylisoquinolin-1-one
CID 129258275
7-chloro-5-methoxyphenanthridin-6-one
CID 139262009

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-chloro-2-methylisoquinolin-1-one?
The IUPAC name of 4-tert-butyl-8-chloro-2-methylisoquinolin-1-one (CID 115063482) is 4-tert-butyl-8-chloro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-tert-butyl-8-chloro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-tert-butyl-8-chloro-2-methylisoquinolin-1-one is Cn1cc(C(C)(C)C)c2cccc(Cl)c2c1=O.
What is the InChIKey of 4-tert-butyl-8-chloro-2-methylisoquinolin-1-one?
The InChIKey is YPXQJTLLMYHJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-14(2,3)10-8-16(4)13(17)12-9(10)6-5-7-11(12)15/h5-8H,1-4H3.
What are the key properties of 4-tert-butyl-8-chloro-2-methylisoquinolin-1-one?
4-tert-butyl-8-chloro-2-methylisoquinolin-1-one has a molecular weight of 249.74 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-chloro-2-methylisoquinolin-1-one is sourced from PubChem (CID 115063482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).