1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C9H11NO2 — CID 54751722

IUPAC1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(O)[nH]1)CCCC2
InChIInChI=1S/C9H11NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h5H,1-4H2,(H2,10,11,12)
InChIKeyKIBWBJZQFURZIF-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.96
Rot. Bonds

About 1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 54751722) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID54751722
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1cc2c(c(O)[nH]1)CCCC2
InChIInChI=1S/C9H11NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h5H,1-4H2,(H2,10,11,12)
InChIKeyKIBWBJZQFURZIF-UHFFFAOYSA-N
XLogP0.96
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 54751722) is 1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is O=c1cc2c(c(O)[nH]1)CCCC2.
What is the InChIKey of 1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is KIBWBJZQFURZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h5H,1-4H2,(H2,10,11,12).
What are the key properties of 1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 165.19 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 54751722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).