1,4-dihydroxy-2H-isoquinolin-3-one

C9H7NO3 — CID 67120228

IUPAC1,4-dihydroxy-2H-isoquinolin-3-one
SMILESO=c1[nH]c(O)c2ccccc2c1O
InChIInChI=1S/C9H7NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4,11H,(H2,10,12,13)
InChIKeyZIWODEMIIYYMPN-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.94
Rot. Bonds

About 1,4-dihydroxy-2H-isoquinolin-3-one

1,4-dihydroxy-2H-isoquinolin-3-one (PubChem CID 67120228) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1,4-dihydroxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1,4-dihydroxy-2H-isoquinolin-3-one
PubChem CID67120228
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name1,4-dihydroxy-2H-isoquinolin-3-one
SMILESO=c1[nH]c(O)c2ccccc2c1O
InChIInChI=1S/C9H7NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4,11H,(H2,10,12,13)
InChIKeyZIWODEMIIYYMPN-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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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2H-isoquinolin-3-one?
The IUPAC name of 1,4-dihydroxy-2H-isoquinolin-3-one (CID 67120228) is 1,4-dihydroxy-2H-isoquinolin-3-one.
What is the SMILES notation for 1,4-dihydroxy-2H-isoquinolin-3-one?
The canonical SMILES for 1,4-dihydroxy-2H-isoquinolin-3-one is O=c1[nH]c(O)c2ccccc2c1O.
What is the InChIKey of 1,4-dihydroxy-2H-isoquinolin-3-one?
The InChIKey is ZIWODEMIIYYMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4,11H,(H2,10,12,13).
What are the key properties of 1,4-dihydroxy-2H-isoquinolin-3-one?
1,4-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 1,4-dihydroxy-2H-isoquinolin-3-one is sourced from PubChem (CID 67120228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).