1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide

C9H6N2O5 — CID 167363560

IUPAC1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide
SMILESO=NC(=O)c1ccc2c(O)n(O)c(O)c2c1
InChIInChI=1S/C9H6N2O5/c12-7(10-15)4-1-2-5-6(3-4)9(14)11(16)8(5)13/h1-3,13-14,16H
InChIKeyWUSVGDJRPYNVDK-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.20
Rot. Bonds1

About 1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide

1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide (PubChem CID 167363560) has the molecular formula C9H6N2O5 and a molecular weight of 222.16 g/mol. Its IUPAC name is 1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide.

Molecular Properties

Compound Name1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide
PubChem CID167363560
Molecular FormulaC9H6N2O5
Molecular Weight222.16 g/mol
Exact Mass222.03
IUPAC Name1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide
SMILESO=NC(=O)c1ccc2c(O)n(O)c(O)c2c1
InChIInChI=1S/C9H6N2O5/c12-7(10-15)4-1-2-5-6(3-4)9(14)11(16)8(5)13/h1-3,13-14,16H
InChIKeyWUSVGDJRPYNVDK-UHFFFAOYSA-N
XLogP1.20
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide?
The IUPAC name of 1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide (CID 167363560) is 1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide.
What is the SMILES notation for 1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide?
The canonical SMILES for 1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide is O=NC(=O)c1ccc2c(O)n(O)c(O)c2c1.
What is the InChIKey of 1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide?
The InChIKey is WUSVGDJRPYNVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O5/c12-7(10-15)4-1-2-5-6(3-4)9(14)11(16)8(5)13/h1-3,13-14,16H.
What are the key properties of 1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide?
1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide has a molecular weight of 222.16 g/mol, XLogP of 1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxy-N-oxoisoindole-5-carboxamide is sourced from PubChem (CID 167363560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).