1,7-dihydroxy-2H-isoquinolin-3-one

C9H7NO3 — CID 130032353

IUPAC1,7-dihydroxy-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(O)cc2c(O)[nH]1
InChIInChI=1S/C9H7NO3/c11-6-2-1-5-3-8(12)10-9(13)7(5)4-6/h1-4,11H,(H2,10,12,13)
InChIKeyJHHFMOOVASMJRV-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.94
Rot. Bonds

About 1,7-dihydroxy-2H-isoquinolin-3-one

1,7-dihydroxy-2H-isoquinolin-3-one (PubChem CID 130032353) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1,7-dihydroxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1,7-dihydroxy-2H-isoquinolin-3-one
PubChem CID130032353
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name1,7-dihydroxy-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(O)cc2c(O)[nH]1
InChIInChI=1S/C9H7NO3/c11-6-2-1-5-3-8(12)10-9(13)7(5)4-6/h1-4,11H,(H2,10,12,13)
InChIKeyJHHFMOOVASMJRV-UHFFFAOYSA-N
XLogP0.94
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Isoquinolinediol
CID 251596
Tetrahydroxy isoquinoline
CID 18401110
Trihydroxyisoquinoline
CID 67120228
1-hydroxy-2H-benzo[g]isoquinolin-3-one
CID 91372494
6-fluoro-1-hydroxy-2H-isoquinolin-3-one
CID 90817847
2,6-Dihydroxy-3-vinyl-4-methylpyridine
CID 13310393
1-Chloro-3,4,7-trihydroxy-isoquinoline
CID 91494806
5-fluoro-6-hydroxy-2H-isoquinolin-3-one
CID 103351532
7-Fluoroisoquinoline-1,3-diol
CID 133058383
5-Bromo-3-hydroxyisoquinolin-1(2H)-one
CID 20579032
1-hydroxy-5-methyl-2H-isoquinolin-3-one
CID 20579033
6-amino-1-hydroxy-2H-isoquinolin-3-one
CID 21290260

Frequently Asked Questions

What is the IUPAC name of 1,7-dihydroxy-2H-isoquinolin-3-one?
The IUPAC name of 1,7-dihydroxy-2H-isoquinolin-3-one (CID 130032353) is 1,7-dihydroxy-2H-isoquinolin-3-one.
What is the SMILES notation for 1,7-dihydroxy-2H-isoquinolin-3-one?
The canonical SMILES for 1,7-dihydroxy-2H-isoquinolin-3-one is O=c1cc2ccc(O)cc2c(O)[nH]1.
What is the InChIKey of 1,7-dihydroxy-2H-isoquinolin-3-one?
The InChIKey is JHHFMOOVASMJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-6-2-1-5-3-8(12)10-9(13)7(5)4-6/h1-4,11H,(H2,10,12,13).
What are the key properties of 1,7-dihydroxy-2H-isoquinolin-3-one?
1,7-dihydroxy-2H-isoquinolin-3-one has a molecular weight of 177.16 g/mol, XLogP of 0.94, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydroxy-2H-isoquinolin-3-one is sourced from PubChem (CID 130032353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).