5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one

C9H9NO2 — CID 13236663

IUPAC5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c(O)cccc21
InChIInChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-3,11H,4-5H2,(H,10,12)
InChIKeyCMNQIVHHHBBVSC-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.68
Rot. Bonds

About 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one

5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 13236663) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID13236663
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2c(O)cccc21
InChIInChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-3,11H,4-5H2,(H,10,12)
InChIKeyCMNQIVHHHBBVSC-UHFFFAOYSA-N
XLogP0.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one (CID 13236663) is 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2c(O)cccc21.
What is the InChIKey of 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is CMNQIVHHHBBVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-3,11H,4-5H2,(H,10,12).
What are the key properties of 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 163.18 g/mol, XLogP of 0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 13236663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).