(4-acetyl-2-nitrophenyl)arsonamidic acid

C₈H₉AsN₂O₅ — CID 154217190

About (4-acetyl-2-nitrophenyl)arsonamidic acid

(4-acetyl-2-nitrophenyl)arsonamidic acid (PubChem CID 154217190) has the molecular formula C₈H₉AsN₂O₅ and a molecular weight of 288.09 g/mol. Its IUPAC name is (4-acetyl-2-nitrophenyl)arsonamidic acid.

Molecular Properties

• Compound Name: (4-acetyl-2-nitrophenyl)arsonamidic acid
• PubChem CID: 154217190
• Molecular Formula: C₈H₉AsN₂O₅
• Molecular Weight: 288.09 g/mol
• Exact Mass: 287.97
• IUPAC Name: (4-acetyl-2-nitrophenyl)arsonamidic acid
• SMILES: CC(=O)c1ccc([As](N)(=O)O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C8H9AsN2O5/c1-5(12)6-2-3-7(9(10,13)14)8(4-6)11(15)16/h2-4H,1H3,(H3,10,13,14)
• InChIKey: QHBUOVMFHGQUFM-UHFFFAOYSA-N
• XLogP: -0.68
• TPSA: 123.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.09
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-nitrophenyl)arsonamidic acid?

The IUPAC name of (4-acetyl-2-nitrophenyl)arsonamidic acid (CID 154217190) is (4-acetyl-2-nitrophenyl)arsonamidic acid.

What is the SMILES notation for (4-acetyl-2-nitrophenyl)arsonamidic acid?

The canonical SMILES for (4-acetyl-2-nitrophenyl)arsonamidic acid is CC(=O)c1ccc([As](N)(=O)O)c([N+](=O)[O-])c1.

What is the InChIKey of (4-acetyl-2-nitrophenyl)arsonamidic acid?

The InChIKey is QHBUOVMFHGQUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9AsN2O5/c1-5(12)6-2-3-7(9(10,13)14)8(4-6)11(15)16/h2-4H,1H3,(H3,10,13,14).

What are the key properties of (4-acetyl-2-nitrophenyl)arsonamidic acid?

(4-acetyl-2-nitrophenyl)arsonamidic acid has a molecular weight of 288.09 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-acetyl-2-nitrophenyl)arsonamidic acid is sourced from PubChem (CID 154217190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154217190 — identifiers, structure, computed properties (public domain)

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