4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride

C₁₀H₁₀ClN₃O₆ — CID 132593762

About 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride

4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride (PubChem CID 132593762) has the molecular formula C₁₀H₁₀ClN₃O₆ and a molecular weight of 303.66 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride.

Molecular Properties

• Compound Name: 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride
• PubChem CID: 132593762
• Molecular Formula: C₁₀H₁₀ClN₃O₆
• Molecular Weight: 303.66 g/mol
• Exact Mass: 303.03
• IUPAC Name: 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride
• SMILES: COCCNc1c([N+](=O)[O-])cc(C(=O)Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C10H10ClN3O6/c1-20-3-2-12-9-7(13(16)17)4-6(10(11)15)5-8(9)14(18)19/h4-5,12H,2-3H2,1H3
• InChIKey: WEMUHXNMDQMPQA-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.66
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride?

The IUPAC name of 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride (CID 132593762) is 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride.

What is the SMILES notation for 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride?

The canonical SMILES for 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride is COCCNc1c([N+](=O)[O-])cc(C(=O)Cl)cc1[N+](=O)[O-].

What is the InChIKey of 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride?

The InChIKey is WEMUHXNMDQMPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O6/c1-20-3-2-12-9-7(13(16)17)4-6(10(11)15)5-8(9)14(18)19/h4-5,12H,2-3H2,1H3.

What are the key properties of 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride?

4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride has a molecular weight of 303.66 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride is sourced from PubChem (CID 132593762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132593762 — identifiers, structure, computed properties (public domain)

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