1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone

C11H9Cl2NO — CID 12624923

IUPAC1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1C=Cc2cc(Cl)c(Cl)cc2C1
InChIInChI=1S/C11H9Cl2NO/c1-7(15)14-3-2-8-4-10(12)11(13)5-9(8)6-14/h2-5H,6H2,1H3
InChIKeyJGYJLMODFUPBGO-UHFFFAOYSA-N
MW242.11 g/mol
LogP3.33
Rot. Bonds

About 1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone

1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone (PubChem CID 12624923) has the molecular formula C11H9Cl2NO and a molecular weight of 242.11 g/mol. Its IUPAC name is 1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone
PubChem CID12624923
Molecular FormulaC11H9Cl2NO
Molecular Weight242.11 g/mol
Exact Mass241.01
IUPAC Name1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1C=Cc2cc(Cl)c(Cl)cc2C1
InChIInChI=1S/C11H9Cl2NO/c1-7(15)14-3-2-8-4-10(12)11(13)5-9(8)6-14/h2-5H,6H2,1H3
InChIKeyJGYJLMODFUPBGO-UHFFFAOYSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone (CID 12624923) is 1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1C=Cc2cc(Cl)c(Cl)cc2C1.
What is the InChIKey of 1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is JGYJLMODFUPBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO/c1-7(15)14-3-2-8-4-10(12)11(13)5-9(8)6-14/h2-5H,6H2,1H3.
What are the key properties of 1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone?
1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 242.11 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dichloro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 12624923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).