(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate

C₁₄H₉Cl₂NO₄ — CID 4810664

About (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate

(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate (PubChem CID 4810664) has the molecular formula C₁₄H₉Cl₂NO₄ and a molecular weight of 326.14 g/mol. Its IUPAC name is (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

• Compound Name: (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
• PubChem CID: 4810664
• Molecular Formula: C₁₄H₉Cl₂NO₄
• Molecular Weight: 326.14 g/mol
• Exact Mass: 324.99
• IUPAC Name: (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
• SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)Oc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C14H9Cl2NO4/c15-12-5-4-9(6-13(12)16)7-14(18)21-11-3-1-2-10(8-11)17(19)20/h1-6,8H,7H2
• InChIKey: QGNLDRFRLSXKCW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 69.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.14
LogP ≤ 5	4.05
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?

The IUPAC name of (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate (CID 4810664) is (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate.

What is the SMILES notation for (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?

The canonical SMILES for (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate is O=C(Cc1ccc(Cl)c(Cl)c1)Oc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?

The InChIKey is QGNLDRFRLSXKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c15-12-5-4-9(6-13(12)16)7-14(18)21-11-3-1-2-10(8-11)17(19)20/h1-6,8H,7H2.

What are the key properties of (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?

(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate has a molecular weight of 326.14 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 4810664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4810664 — identifiers, structure, computed properties (public domain)

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