Diclofenac

C₁₄H₁₁Cl₂NO₂ — CID 3033

About Diclofenac

Diclofenac (PubChem CID 3033) has the molecular formula C₁₄H₁₁Cl₂NO₂ and a molecular weight of 296.15 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid.

Molecular Properties

• Compound Name: Diclofenac
• PubChem CID: 3033
• Molecular Formula: C₁₄H₁₁Cl₂NO₂
• Molecular Weight: 296.15 g/mol
• Exact Mass: 295.02
• IUPAC Name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid
• SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
• InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.15
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Diclofenac?

The IUPAC name of Diclofenac (CID 3033) is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid.

What is the SMILES notation for Diclofenac?

The canonical SMILES for Diclofenac is O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.

What is the InChIKey of Diclofenac?

The InChIKey is DCOPUUMXTXDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19).

What are the key properties of Diclofenac?

Diclofenac has a molecular weight of 296.15 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Diclofenac is sourced from PubChem (CID 3033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3033 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 865 — approved-drug record (CC BY-SA 4.0)

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