4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide

C9H6N2O5S — CID 89397299

IUPAC4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide
SMILESO=NS(=O)(=O)c1[nH]c(=O)c(O)c2ccccc12
InChIInChI=1S/C9H6N2O5S/c12-7-5-3-1-2-4-6(5)9(10-8(7)13)17(15,16)11-14/h1-4,12H,(H,10,13)
InChIKeyMVRAWAQCAYWZSD-UHFFFAOYSA-N
MW254.22 g/mol
LogP0.69
Rot. Bonds2

About 4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide

4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide (PubChem CID 89397299) has the molecular formula C9H6N2O5S and a molecular weight of 254.22 g/mol. Its IUPAC name is 4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide.

Molecular Properties

Compound Name4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide
PubChem CID89397299
Molecular FormulaC9H6N2O5S
Molecular Weight254.22 g/mol
Exact Mass254.00
IUPAC Name4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide
SMILESO=NS(=O)(=O)c1[nH]c(=O)c(O)c2ccccc12
InChIInChI=1S/C9H6N2O5S/c12-7-5-3-1-2-4-6(5)9(10-8(7)13)17(15,16)11-14/h1-4,12H,(H,10,13)
InChIKeyMVRAWAQCAYWZSD-UHFFFAOYSA-N
XLogP0.69
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide?
The IUPAC name of 4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide (CID 89397299) is 4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide.
What is the SMILES notation for 4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide?
The canonical SMILES for 4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide is O=NS(=O)(=O)c1[nH]c(=O)c(O)c2ccccc12.
What is the InChIKey of 4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide?
The InChIKey is MVRAWAQCAYWZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O5S/c12-7-5-3-1-2-4-6(5)9(10-8(7)13)17(15,16)11-14/h1-4,12H,(H,10,13).
What are the key properties of 4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide?
4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide has a molecular weight of 254.22 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N,3-dioxo-2H-isoquinoline-1-sulfonamide is sourced from PubChem (CID 89397299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).