Carbarsone

C₇H₉AsN₂O₄ — CID 8480

About Carbarsone

Carbarsone (PubChem CID 8480) has the molecular formula C₇H₉AsN₂O₄ and a molecular weight of 260.08 g/mol. Its IUPAC name is [4-(carbamoylamino)phenyl]arsonic acid.

Molecular Properties

• Compound Name: Carbarsone
• PubChem CID: 8480
• Molecular Formula: C₇H₉AsN₂O₄
• Molecular Weight: 260.08 g/mol
• Exact Mass: 259.98
• IUPAC Name: [4-(carbamoylamino)phenyl]arsonic acid
• SMILES: NC(=O)Nc1ccc([As](=O)(O)O)cc1
• InChI: InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14)
• InChIKey: WWXBHTZSYYGCSG-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 112.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.08
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Carbarsone?

The IUPAC name of Carbarsone (CID 8480) is [4-(carbamoylamino)phenyl]arsonic acid.

What is the SMILES notation for Carbarsone?

The canonical SMILES for Carbarsone is NC(=O)Nc1ccc([As](=O)(O)O)cc1.

What is the InChIKey of Carbarsone?

The InChIKey is WWXBHTZSYYGCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14).

What are the key properties of Carbarsone?

Carbarsone has a molecular weight of 260.08 g/mol, XLogP of -1.26, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Carbarsone is sourced from PubChem (CID 8480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8480 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3065 — approved-drug record (CC BY-SA 4.0)

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