1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone

C11H15NO — CID 70473524

IUPAC1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCC2CC=CC=C2C1
InChIInChI=1S/C11H15NO/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-12/h2-3,5,10H,4,6-8H2,1H3
InChIKeyPDYUNNFIOWTXLS-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.74
Rot. Bonds

About 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone

1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 70473524) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
PubChem CID70473524
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCC2CC=CC=C2C1
InChIInChI=1S/C11H15NO/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-12/h2-3,5,10H,4,6-8H2,1H3
InChIKeyPDYUNNFIOWTXLS-UHFFFAOYSA-N
XLogP1.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone (CID 70473524) is 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCC2CC=CC=C2C1.
What is the InChIKey of 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is PDYUNNFIOWTXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-12/h2-3,5,10H,4,6-8H2,1H3.
What are the key properties of 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 177.25 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 70473524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).