1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone

C17H12ClNO — CID 103143932

IUPAC1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone
SMILESCC(=O)c1ccc(-c2cccc3ccncc23)cc1Cl
InChIInChI=1S/C17H12ClNO/c1-11(20)14-6-5-13(9-17(14)18)15-4-2-3-12-7-8-19-10-16(12)15/h2-10H,1H3
InChIKeyCMNFDBZGTKRWTB-UHFFFAOYSA-N
MW281.74 g/mol
LogP4.76
Rot. Bonds2

About 1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone

1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone (PubChem CID 103143932) has the molecular formula C17H12ClNO and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone
PubChem CID103143932
Molecular FormulaC17H12ClNO
Molecular Weight281.74 g/mol
Exact Mass281.06
IUPAC Name1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone
SMILESCC(=O)c1ccc(-c2cccc3ccncc23)cc1Cl
InChIInChI=1S/C17H12ClNO/c1-11(20)14-6-5-13(9-17(14)18)15-4-2-3-12-7-8-19-10-16(12)15/h2-10H,1H3
InChIKeyCMNFDBZGTKRWTB-UHFFFAOYSA-N
XLogP4.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone?
The IUPAC name of 1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone (CID 103143932) is 1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone?
The canonical SMILES for 1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone is CC(=O)c1ccc(-c2cccc3ccncc23)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone?
The InChIKey is CMNFDBZGTKRWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO/c1-11(20)14-6-5-13(9-17(14)18)15-4-2-3-12-7-8-19-10-16(12)15/h2-10H,1H3.
What are the key properties of 1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone?
1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone has a molecular weight of 281.74 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-isoquinolin-8-ylphenyl)ethanone is sourced from PubChem (CID 103143932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).