Aspirin

C₉H₈O₄ — CID 2244

About Aspirin

Aspirin (PubChem CID 2244) has the molecular formula C₉H₈O₄ and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid.

Molecular Properties

• Compound Name: Aspirin
• PubChem CID: 2244
• Molecular Formula: C₉H₈O₄
• Molecular Weight: 180.16 g/mol
• Exact Mass: 180.04
• IUPAC Name: 2-acetyloxybenzoic acid
• SMILES: CC(=O)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: BSYNRYMUTXBXSQ-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	180.16
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Aspirin?

The IUPAC name of Aspirin (CID 2244) is 2-acetyloxybenzoic acid.

What is the SMILES notation for Aspirin?

The canonical SMILES for Aspirin is CC(=O)Oc1ccccc1C(=O)O.

What is the InChIKey of Aspirin?

The InChIKey is BSYNRYMUTXBXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12).

What are the key properties of Aspirin?

Aspirin has a molecular weight of 180.16 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Aspirin is sourced from PubChem (CID 2244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2244 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 74 — approved-drug record (CC BY-SA 4.0)

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