Gentisic acid

C₇H₆O₄ — CID 3469

About Gentisic acid

Gentisic acid (PubChem CID 3469) has the molecular formula C₇H₆O₄ and a molecular weight of 154.12 g/mol. Its IUPAC name is 2,5-dihydroxybenzoic acid.

Molecular Properties

• Compound Name: Gentisic acid
• PubChem CID: 3469
• Molecular Formula: C₇H₆O₄
• Molecular Weight: 154.12 g/mol
• Exact Mass: 154.03
• IUPAC Name: 2,5-dihydroxybenzoic acid
• SMILES: O=C(O)c1cc(O)ccc1O
• InChI: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
• InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	154.12
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Gentisic acid?

The IUPAC name of Gentisic acid (CID 3469) is 2,5-dihydroxybenzoic acid.

What is the SMILES notation for Gentisic acid?

The canonical SMILES for Gentisic acid is O=C(O)c1cc(O)ccc1O.

What is the InChIKey of Gentisic acid?

The InChIKey is WXTMDXOMEHJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11).

What are the key properties of Gentisic acid?

Gentisic acid has a molecular weight of 154.12 g/mol, XLogP of 0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Gentisic acid is sourced from PubChem (CID 3469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3469 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3260 — approved-drug record (CC BY-SA 4.0)

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