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

C11H15NO2 — CID 70512012

IUPAC1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCC2CC=CC=C2C1O
InChIInChI=1S/C11H15NO2/c1-8(13)12-7-6-9-4-2-3-5-10(9)11(12)14/h2-3,5,9,11,14H,4,6-7H2,1H3
InChIKeyBMYGTMMBIWQBBF-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.06
Rot. Bonds

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

1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 70512012) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
PubChem CID70512012
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCC2CC=CC=C2C1O
InChIInChI=1S/C11H15NO2/c1-8(13)12-7-6-9-4-2-3-5-10(9)11(12)14/h2-3,5,9,11,14H,4,6-7H2,1H3
InChIKeyBMYGTMMBIWQBBF-UHFFFAOYSA-N
XLogP1.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone (CID 70512012) is 1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCC2CC=CC=C2C1O.
What is the InChIKey of 1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is BMYGTMMBIWQBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8(13)12-7-6-9-4-2-3-5-10(9)11(12)14/h2-3,5,9,11,14H,4,6-7H2,1H3.
What are the key properties of 1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone?
1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 193.25 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 70512012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).