Sodium m-nitrophenylacetate

C₈H₆NNaO₄ — CID 20571503

About Sodium m-nitrophenylacetate

Sodium m-nitrophenylacetate (PubChem CID 20571503) has the molecular formula C₈H₆NNaO₄ and a molecular weight of 203.13 g/mol. Its IUPAC name is sodium 2-(3-nitrophenyl)acetate.

Molecular Properties

• Compound Name: Sodium m-nitrophenylacetate
• PubChem CID: 20571503
• Molecular Formula: C₈H₆NNaO₄
• Molecular Weight: 203.13 g/mol
• Exact Mass: 203.02
• IUPAC Name: sodium 2-(3-nitrophenyl)acetate
• SMILES: O=C([O-])Cc1cccc([N+](=O)[O-])c1.[Na+]
• InChI: InChI=1S/C8H7NO4.Na/c10-8(11)5-6-2-1-3-7(4-6)9(12)13;/h1-4H,5H2,(H,10,11);/q;+1/p-1
• InChIKey: KNJPJVKYOILGSW-UHFFFAOYSA-M
• XLogP: -3.11
• TPSA: 83.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	203.13
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 Sodium m-nitrophenylacetate?

The IUPAC name of Sodium m-nitrophenylacetate (CID 20571503) is sodium 2-(3-nitrophenyl)acetate.

What is the SMILES notation for Sodium m-nitrophenylacetate?

The canonical SMILES for Sodium m-nitrophenylacetate is O=C([O-])Cc1cccc([N+](=O)[O-])c1.[Na+].

What is the InChIKey of Sodium m-nitrophenylacetate?

The InChIKey is KNJPJVKYOILGSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO4.Na/c10-8(11)5-6-2-1-3-7(4-6)9(12)13;/h1-4H,5H2,(H,10,11);/q;+1/p-1.

What are the key properties of Sodium m-nitrophenylacetate?

Sodium m-nitrophenylacetate has a molecular weight of 203.13 g/mol, XLogP of -3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium m-nitrophenylacetate is sourced from PubChem (CID 20571503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 20571503 — identifiers, structure, computed properties (public domain)

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