4-carbonochloridoyl-3-chlorophthalic acid

C₉H₄Cl₂O₅ — CID 172696921

About 4-carbonochloridoyl-3-chlorophthalic acid

4-carbonochloridoyl-3-chlorophthalic acid (PubChem CID 172696921) has the molecular formula C₉H₄Cl₂O₅ and a molecular weight of 263.03 g/mol. Its IUPAC name is 4-carbonochloridoyl-3-chlorophthalic acid.

Molecular Properties

• Compound Name: 4-carbonochloridoyl-3-chlorophthalic acid
• PubChem CID: 172696921
• Molecular Formula: C₉H₄Cl₂O₅
• Molecular Weight: 263.03 g/mol
• Exact Mass: 261.94
• IUPAC Name: 4-carbonochloridoyl-3-chlorophthalic acid
• SMILES: O=C(Cl)c1ccc(C(=O)O)c(C(=O)O)c1Cl
• InChI: InChI=1S/C9H4Cl2O5/c10-6-4(7(11)12)2-1-3(8(13)14)5(6)9(15)16/h1-2H,(H,13,14)(H,15,16)
• InChIKey: CLDLQZNAPUQPKN-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.03
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-carbonochloridoyl-3-chlorophthalic acid?

The IUPAC name of 4-carbonochloridoyl-3-chlorophthalic acid (CID 172696921) is 4-carbonochloridoyl-3-chlorophthalic acid.

What is the SMILES notation for 4-carbonochloridoyl-3-chlorophthalic acid?

The canonical SMILES for 4-carbonochloridoyl-3-chlorophthalic acid is O=C(Cl)c1ccc(C(=O)O)c(C(=O)O)c1Cl.

What is the InChIKey of 4-carbonochloridoyl-3-chlorophthalic acid?

The InChIKey is CLDLQZNAPUQPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O5/c10-6-4(7(11)12)2-1-3(8(13)14)5(6)9(15)16/h1-2H,(H,13,14)(H,15,16).

What are the key properties of 4-carbonochloridoyl-3-chlorophthalic acid?

4-carbonochloridoyl-3-chlorophthalic acid has a molecular weight of 263.03 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbonochloridoyl-3-chlorophthalic acid is sourced from PubChem (CID 172696921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172696921 — identifiers, structure, computed properties (public domain)

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