6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one

C12H12ClNO3 — CID 22176368

IUPAC6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one
SMILESCOc1c(CO)n(C)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C12H12ClNO3/c1-14-10(6-15)11(17-2)9-5-7(13)3-4-8(9)12(14)16/h3-5,15H,6H2,1-2H3
InChIKeyABNKJHYUIQHEEG-UHFFFAOYSA-N
MW253.68 g/mol
LogP1.69
Rot. Bonds2

About 6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one

6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one (PubChem CID 22176368) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one
PubChem CID22176368
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one
SMILESCOc1c(CO)n(C)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C12H12ClNO3/c1-14-10(6-15)11(17-2)9-5-7(13)3-4-8(9)12(14)16/h3-5,15H,6H2,1-2H3
InChIKeyABNKJHYUIQHEEG-UHFFFAOYSA-N
XLogP1.69
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one?
The IUPAC name of 6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one (CID 22176368) is 6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one?
The canonical SMILES for 6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one is COc1c(CO)n(C)c(=O)c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one?
The InChIKey is ABNKJHYUIQHEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-14-10(6-15)11(17-2)9-5-7(13)3-4-8(9)12(14)16/h3-5,15H,6H2,1-2H3.
What are the key properties of 6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one?
6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one has a molecular weight of 253.68 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(hydroxymethyl)-4-methoxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 22176368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).