4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide

C9H6N2O4 — CID 174617605

IUPAC4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1O)C(=O)OC2=O
InChIInChI=1S/C9H6N2O4/c10-7(11)4-2-1-3-5(6(4)12)9(14)15-8(3)13/h1-2,12H,(H3,10,11)
InChIKeyIYAWLIOAUUQAEC-UHFFFAOYSA-N
MW206.16 g/mol
LogP-0.01
Rot. Bonds1

About 4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide

4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide (PubChem CID 174617605) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide
PubChem CID174617605
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1O)C(=O)OC2=O
InChIInChI=1S/C9H6N2O4/c10-7(11)4-2-1-3-5(6(4)12)9(14)15-8(3)13/h1-2,12H,(H3,10,11)
InChIKeyIYAWLIOAUUQAEC-UHFFFAOYSA-N
XLogP-0.01
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide?
The IUPAC name of 4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide (CID 174617605) is 4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide.
What is the SMILES notation for 4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide?
The canonical SMILES for 4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1O)C(=O)OC2=O.
What is the InChIKey of 4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide?
The InChIKey is IYAWLIOAUUQAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c10-7(11)4-2-1-3-5(6(4)12)9(14)15-8(3)13/h1-2,12H,(H3,10,11).
What are the key properties of 4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide?
4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide has a molecular weight of 206.16 g/mol, XLogP of -0.01, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,3-dioxo-2-benzofuran-5-carboximidamide is sourced from PubChem (CID 174617605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).