1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one

C9H7NO5 — CID 134813939

IUPAC1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one
SMILESO=c1[nH]c(O)c2ccc(O)c(O)c2c1O
InChIInChI=1S/C9H7NO5/c11-4-2-1-3-5(6(4)12)7(13)9(15)10-8(3)14/h1-2,11-13H,(H2,10,14,15)
InChIKeyYIPRYIUCKYYUSM-UHFFFAOYSA-N
MW209.16 g/mol
LogP0.35
Rot. Bonds

About 1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one

1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one (PubChem CID 134813939) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is 1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one
PubChem CID134813939
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one
SMILESO=c1[nH]c(O)c2ccc(O)c(O)c2c1O
InChIInChI=1S/C9H7NO5/c11-4-2-1-3-5(6(4)12)7(13)9(15)10-8(3)14/h1-2,11-13H,(H2,10,14,15)
InChIKeyYIPRYIUCKYYUSM-UHFFFAOYSA-N
XLogP0.35
TPSA113.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Tetrahydroxy isoquinoline
CID 18401110
Trihydroxyisoquinoline
CID 67120228
1-Chloro-3,4,7-trihydroxy-isoquinoline
CID 91494806
1,5-dihydroxy-2H-isoquinolin-3-one
CID 54048310

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one?
The IUPAC name of 1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one (CID 134813939) is 1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one.
What is the SMILES notation for 1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one?
The canonical SMILES for 1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one is O=c1[nH]c(O)c2ccc(O)c(O)c2c1O.
What is the InChIKey of 1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one?
The InChIKey is YIPRYIUCKYYUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c11-4-2-1-3-5(6(4)12)7(13)9(15)10-8(3)14/h1-2,11-13H,(H2,10,14,15).
What are the key properties of 1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one?
1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one has a molecular weight of 209.16 g/mol, XLogP of 0.35, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydroxy-2H-isoquinolin-3-one is sourced from PubChem (CID 134813939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).