8-chloro-2H-isoquinolin-1-one

C9H6ClNO — CID 82276325

IUPAC8-chloro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cccc(Cl)c12
InChIInChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5H,(H,11,12)
InChIKeyAEKQWEOFKPOMSA-UHFFFAOYSA-N
MW179.61 g/mol
LogP2.18
Rot. Bonds

About 8-chloro-2H-isoquinolin-1-one

8-chloro-2H-isoquinolin-1-one (PubChem CID 82276325) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 8-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2H-isoquinolin-1-one
PubChem CID82276325
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name8-chloro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cccc(Cl)c12
InChIInChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5H,(H,11,12)
InChIKeyAEKQWEOFKPOMSA-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 8-chloro-2H-isoquinolin-1-one?
The IUPAC name of 8-chloro-2H-isoquinolin-1-one (CID 82276325) is 8-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-2H-isoquinolin-1-one is O=c1[nH]ccc2cccc(Cl)c12.
What is the InChIKey of 8-chloro-2H-isoquinolin-1-one?
The InChIKey is AEKQWEOFKPOMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5H,(H,11,12).
What are the key properties of 8-chloro-2H-isoquinolin-1-one?
8-chloro-2H-isoquinolin-1-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 8-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 82276325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).