4-tert-butyl-5-chloro-2H-isoquinolin-1-one

C13H14ClNO — CID 115063180

IUPAC4-tert-butyl-5-chloro-2H-isoquinolin-1-one
SMILESCC(C)(C)c1c[nH]c(=O)c2cccc(Cl)c12
InChIInChI=1S/C13H14ClNO/c1-13(2,3)9-7-15-12(16)8-5-4-6-10(14)11(8)9/h4-7H,1-3H3,(H,15,16)
InChIKeyJPOBNPIZGDUIPP-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.48
Rot. Bonds

About 4-tert-butyl-5-chloro-2H-isoquinolin-1-one

4-tert-butyl-5-chloro-2H-isoquinolin-1-one (PubChem CID 115063180) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-tert-butyl-5-chloro-2H-isoquinolin-1-one
PubChem CID115063180
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name4-tert-butyl-5-chloro-2H-isoquinolin-1-one
SMILESCC(C)(C)c1c[nH]c(=O)c2cccc(Cl)c12
InChIInChI=1S/C13H14ClNO/c1-13(2,3)9-7-15-12(16)8-5-4-6-10(14)11(8)9/h4-7H,1-3H3,(H,15,16)
InChIKeyJPOBNPIZGDUIPP-UHFFFAOYSA-N
XLogP3.48
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-chloro-2H-isoquinolin-1-one?
The IUPAC name of 4-tert-butyl-5-chloro-2H-isoquinolin-1-one (CID 115063180) is 4-tert-butyl-5-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 4-tert-butyl-5-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 4-tert-butyl-5-chloro-2H-isoquinolin-1-one is CC(C)(C)c1c[nH]c(=O)c2cccc(Cl)c12.
What is the InChIKey of 4-tert-butyl-5-chloro-2H-isoquinolin-1-one?
The InChIKey is JPOBNPIZGDUIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-13(2,3)9-7-15-12(16)8-5-4-6-10(14)11(8)9/h4-7H,1-3H3,(H,15,16).
What are the key properties of 4-tert-butyl-5-chloro-2H-isoquinolin-1-one?
4-tert-butyl-5-chloro-2H-isoquinolin-1-one has a molecular weight of 235.71 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 115063180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).