5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one

C13H14ClNO — CID 115041211

IUPAC5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one
SMILESCc1cn(C(C)C)c(=O)c2cccc(Cl)c12
InChIInChI=1S/C13H14ClNO/c1-8(2)15-7-9(3)12-10(13(15)16)5-4-6-11(12)14/h4-8H,1-3H3
InChIKeyVCUXHIZZQDQSOI-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.54
Rot. Bonds1

About 5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one

5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one (PubChem CID 115041211) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one
PubChem CID115041211
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one
SMILESCc1cn(C(C)C)c(=O)c2cccc(Cl)c12
InChIInChI=1S/C13H14ClNO/c1-8(2)15-7-9(3)12-10(13(15)16)5-4-6-11(12)14/h4-8H,1-3H3
InChIKeyVCUXHIZZQDQSOI-UHFFFAOYSA-N
XLogP3.54
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one (CID 115041211) is 5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one is Cc1cn(C(C)C)c(=O)c2cccc(Cl)c12.
What is the InChIKey of 5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one?
The InChIKey is VCUXHIZZQDQSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-8(2)15-7-9(3)12-10(13(15)16)5-4-6-11(12)14/h4-8H,1-3H3.
What are the key properties of 5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one?
5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one has a molecular weight of 235.71 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 115041211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).