1-(1H-isoquinolin-2-yl)ethanone

C11H11NO — CID 12604598

IUPAC1-(1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1
InChIInChI=1S/C11H11NO/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-12/h2-7H,8H2,1H3
InChIKeyUGCLWPUCRTYGJJ-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.02
Rot. Bonds

About 1-(1H-isoquinolin-2-yl)ethanone

1-(1H-isoquinolin-2-yl)ethanone (PubChem CID 12604598) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 1-(1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1H-isoquinolin-2-yl)ethanone
PubChem CID12604598
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name1-(1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1
InChIInChI=1S/C11H11NO/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-12/h2-7H,8H2,1H3
InChIKeyUGCLWPUCRTYGJJ-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(1H-isoquinolin-2-yl)ethanone (CID 12604598) is 1-(1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(1H-isoquinolin-2-yl)ethanone is CC(=O)N1C=Cc2ccccc2C1.
What is the InChIKey of 1-(1H-isoquinolin-2-yl)ethanone?
The InChIKey is UGCLWPUCRTYGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-12/h2-7H,8H2,1H3.
What are the key properties of 1-(1H-isoquinolin-2-yl)ethanone?
1-(1H-isoquinolin-2-yl)ethanone has a molecular weight of 173.21 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 12604598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).