2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide

C₁₅H₁₁ClN₂O₅ — CID 5099106

About 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide

2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide (PubChem CID 5099106) has the molecular formula C₁₅H₁₁ClN₂O₅ and a molecular weight of 334.72 g/mol. Its IUPAC name is 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
• PubChem CID: 5099106
• Molecular Formula: C₁₅H₁₁ClN₂O₅
• Molecular Weight: 334.72 g/mol
• Exact Mass: 334.04
• IUPAC Name: 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
• SMILES: O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1Cl
• InChI: InChI=1S/C15H11ClN2O5/c16-10-4-2-1-3-9(10)15(19)17-11-7-13-14(23-6-5-22-13)8-12(11)18(20)21/h1-4,7-8H,5-6H2,(H,17,19)
• InChIKey: BFEJFDDBZRIEHE-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.72
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide?

The IUPAC name of 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide (CID 5099106) is 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide.

What is the SMILES notation for 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide?

The canonical SMILES for 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide is O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide?

The InChIKey is BFEJFDDBZRIEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c16-10-4-2-1-3-9(10)15(19)17-11-7-13-14(23-6-5-22-13)8-12(11)18(20)21/h1-4,7-8H,5-6H2,(H,17,19).

What are the key properties of 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide?

2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide has a molecular weight of 334.72 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide is sourced from PubChem (CID 5099106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5099106 — identifiers, structure, computed properties (public domain)

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