2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide

C18H18ClN3O5 — CID 41388533

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide (PubChem CID 41388533) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
• PubChem CID: 41388533
• Molecular Formula: C18H18ClN3O5
• Molecular Weight: 391.81 g/mol
• Exact Mass: 391.09
• IUPAC Name: 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
• SMILES: O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCCNc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H18ClN3O5/c19-15-9-12(10-16-18(15)27-8-7-26-16)11-17(23)21-6-5-20-13-1-3-14(4-2-13)22(24)25/h1-4,9-10,20H,5-8,11H2,(H,21,23)
• InChIKey: BNVLQHZODJPANU-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 102.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.81
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?

The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide (CID 41388533) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide.

What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?

The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCCNc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?

The InChIKey is BNVLQHZODJPANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c19-15-9-12(10-16-18(15)27-8-7-26-16)11-17(23)21-6-5-20-13-1-3-14(4-2-13)22(24)25/h1-4,9-10,20H,5-8,11H2,(H,21,23).

What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide?

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide has a molecular weight of 391.81 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 41388533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).