5-chloro-2H-isoquinolin-3-one

C9H6ClNO — CID 67521260

IUPAC5-chloro-2H-isoquinolin-3-one
SMILESO=c1cc2c(Cl)cccc2c[nH]1
InChIInChI=1S/C9H6ClNO/c10-8-3-1-2-6-5-11-9(12)4-7(6)8/h1-5H,(H,11,12)
InChIKeyOKWCJDXJNIQFGV-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.18
Rot. Bonds

About 5-chloro-2H-isoquinolin-3-one

5-chloro-2H-isoquinolin-3-one (PubChem CID 67521260) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 5-chloro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5-chloro-2H-isoquinolin-3-one
PubChem CID67521260
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name5-chloro-2H-isoquinolin-3-one
SMILESO=c1cc2c(Cl)cccc2c[nH]1
InChIInChI=1S/C9H6ClNO/c10-8-3-1-2-6-5-11-9(12)4-7(6)8/h1-5H,(H,11,12)
InChIKeyOKWCJDXJNIQFGV-UHFFFAOYSA-N
XLogP2.18
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2H-isoquinolin-3-one?
The IUPAC name of 5-chloro-2H-isoquinolin-3-one (CID 67521260) is 5-chloro-2H-isoquinolin-3-one.
What is the SMILES notation for 5-chloro-2H-isoquinolin-3-one?
The canonical SMILES for 5-chloro-2H-isoquinolin-3-one is O=c1cc2c(Cl)cccc2c[nH]1.
What is the InChIKey of 5-chloro-2H-isoquinolin-3-one?
The InChIKey is OKWCJDXJNIQFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-8-3-1-2-6-5-11-9(12)4-7(6)8/h1-5H,(H,11,12).
What are the key properties of 5-chloro-2H-isoquinolin-3-one?
5-chloro-2H-isoquinolin-3-one has a molecular weight of 179.61 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2H-isoquinolin-3-one is sourced from PubChem (CID 67521260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).