1,4,5-trihydroxy-2H-isoquinolin-3-one

C9H7NO4 — CID 18401110

IUPAC1,4,5-trihydroxy-2H-isoquinolin-3-one
SMILESO=c1[nH]c(O)c2cccc(O)c2c1O
InChIInChI=1S/C9H7NO4/c11-5-3-1-2-4-6(5)7(12)9(14)10-8(4)13/h1-3,11-12H,(H2,10,13,14)
InChIKeyPSGAMSVOZMIIOU-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.64
Rot. Bonds

About 1,4,5-trihydroxy-2H-isoquinolin-3-one

1,4,5-trihydroxy-2H-isoquinolin-3-one (PubChem CID 18401110) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 1,4,5-trihydroxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1,4,5-trihydroxy-2H-isoquinolin-3-one
PubChem CID18401110
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name1,4,5-trihydroxy-2H-isoquinolin-3-one
SMILESO=c1[nH]c(O)c2cccc(O)c2c1O
InChIInChI=1S/C9H7NO4/c11-5-3-1-2-4-6(5)7(12)9(14)10-8(4)13/h1-3,11-12H,(H2,10,13,14)
InChIKeyPSGAMSVOZMIIOU-UHFFFAOYSA-N
XLogP0.64
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trihydroxy-2H-isoquinolin-3-one?
The IUPAC name of 1,4,5-trihydroxy-2H-isoquinolin-3-one (CID 18401110) is 1,4,5-trihydroxy-2H-isoquinolin-3-one.
What is the SMILES notation for 1,4,5-trihydroxy-2H-isoquinolin-3-one?
The canonical SMILES for 1,4,5-trihydroxy-2H-isoquinolin-3-one is O=c1[nH]c(O)c2cccc(O)c2c1O.
What is the InChIKey of 1,4,5-trihydroxy-2H-isoquinolin-3-one?
The InChIKey is PSGAMSVOZMIIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-5-3-1-2-4-6(5)7(12)9(14)10-8(4)13/h1-3,11-12H,(H2,10,13,14).
What are the key properties of 1,4,5-trihydroxy-2H-isoquinolin-3-one?
1,4,5-trihydroxy-2H-isoquinolin-3-one has a molecular weight of 193.16 g/mol, XLogP of 0.64, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trihydroxy-2H-isoquinolin-3-one is sourced from PubChem (CID 18401110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).