2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid

C₁₂H₁₁ClN₂O₃ — CID 79273233

About 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid

2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid (PubChem CID 79273233) has the molecular formula C₁₂H₁₁ClN₂O₃ and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid.

Molecular Properties

• Compound Name: 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid
• PubChem CID: 79273233
• Molecular Formula: C₁₂H₁₁ClN₂O₃
• Molecular Weight: 266.68 g/mol
• Exact Mass: 266.05
• IUPAC Name: 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid
• SMILES: C#CCN(CC(=O)O)c1cccc(Cl)c1C(N)=O
• InChI: InChI=1S/C12H11ClN2O3/c1-2-6-15(7-10(16)17)9-5-3-4-8(13)11(9)12(14)18/h1,3-5H,6-7H2,(H2,14,18)(H,16,17)
• InChIKey: GQRRAAHVBWJMAZ-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	266.68
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid?

The IUPAC name of 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid (CID 79273233) is 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid.

What is the SMILES notation for 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid?

The canonical SMILES for 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid is C#CCN(CC(=O)O)c1cccc(Cl)c1C(N)=O.

What is the InChIKey of 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid?

The InChIKey is GQRRAAHVBWJMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-2-6-15(7-10(16)17)9-5-3-4-8(13)11(9)12(14)18/h1,3-5H,6-7H2,(H2,14,18)(H,16,17).

What are the key properties of 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid?

2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid has a molecular weight of 266.68 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid is sourced from PubChem (CID 79273233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79273233 — identifiers, structure, computed properties (public domain)

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