4-hydroxy-8aH-isoquinolin-1-one

C9H7NO2 — CID 138059369

IUPAC4-hydroxy-8aH-isoquinolin-1-one
SMILESO=C1N=CC(O)=C2C=CC=CC12
InChIInChI=1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5,7,11H
InChIKeySSHBQBFIEHOJBY-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.15
Rot. Bonds

About 4-hydroxy-8aH-isoquinolin-1-one

4-hydroxy-8aH-isoquinolin-1-one (PubChem CID 138059369) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-hydroxy-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name4-hydroxy-8aH-isoquinolin-1-one
PubChem CID138059369
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name4-hydroxy-8aH-isoquinolin-1-one
SMILESO=C1N=CC(O)=C2C=CC=CC12
InChIInChI=1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5,7,11H
InChIKeySSHBQBFIEHOJBY-UHFFFAOYSA-N
XLogP1.15
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluoro-4-methoxy-8aH-isoquinolin-1-one
CID 123850935
6-fluoro-8aH-isoquinolin-1-one
CID 72210889
7-fluoro-8aH-isoquinolin-1-one
CID 73877860
8-fluoro-8aH-isoquinolin-1-one
CID 75089230
8aH-isoquinolin-1-one
CID 45051642
ethane;4-methyl-8aH-isoquinolin-1-one
CID 56630927
4-methyl-8aH-isoquinolin-1-one
CID 56630928
ethane;4-methoxy-8aH-isoquinolin-1-one
CID 91090244
6-methyl-8aH-isoquinolin-1-one
CID 71303988
7-hydroxy-8aH-isoquinolin-1-one
CID 71304044
4-chloro-8aH-isoquinolin-1-one
CID 71650401
4-iodo-8aH-isoquinolin-1-one
CID 71650408

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8aH-isoquinolin-1-one?
The IUPAC name of 4-hydroxy-8aH-isoquinolin-1-one (CID 138059369) is 4-hydroxy-8aH-isoquinolin-1-one.
What is the SMILES notation for 4-hydroxy-8aH-isoquinolin-1-one?
The canonical SMILES for 4-hydroxy-8aH-isoquinolin-1-one is O=C1N=CC(O)=C2C=CC=CC12.
What is the InChIKey of 4-hydroxy-8aH-isoquinolin-1-one?
The InChIKey is SSHBQBFIEHOJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5,7,11H.
What are the key properties of 4-hydroxy-8aH-isoquinolin-1-one?
4-hydroxy-8aH-isoquinolin-1-one has a molecular weight of 161.16 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8aH-isoquinolin-1-one is sourced from PubChem (CID 138059369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).