6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one

C14H16ClNO3 — CID 22175268

IUPAC6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one
SMILESCCCOc1c(CO)n(C)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C14H16ClNO3/c1-3-6-19-13-11-7-9(15)4-5-10(11)14(18)16(2)12(13)8-17/h4-5,7,17H,3,6,8H2,1-2H3
InChIKeyGIARWBXKJIXUHK-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.47
Rot. Bonds4

About 6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one

6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one (PubChem CID 22175268) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one
PubChem CID22175268
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one
SMILESCCCOc1c(CO)n(C)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C14H16ClNO3/c1-3-6-19-13-11-7-9(15)4-5-10(11)14(18)16(2)12(13)8-17/h4-5,7,17H,3,6,8H2,1-2H3
InChIKeyGIARWBXKJIXUHK-UHFFFAOYSA-N
XLogP2.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.47
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)-2-methyl-4-propoxyisoquinolin-1-one?
The IUPAC name of 6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one (CID 22175268) is 6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one.
What is the SMILES notation for 6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one?
The canonical SMILES for 6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one is CCCOc1c(CO)n(C)c(=O)c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one?
The InChIKey is GIARWBXKJIXUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-3-6-19-13-11-7-9(15)4-5-10(11)14(18)16(2)12(13)8-17/h4-5,7,17H,3,6,8H2,1-2H3.
What are the key properties of 6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one?
6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one has a molecular weight of 281.74 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(hydroxymethyl)-2-methyl-4-propoxyisoquinolin-1-one is sourced from PubChem (CID 22175268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).