2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide

C19H16N2O6 — CID 18872557

IUPAC2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCCc1ccc2occ(CC(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)c2c1
InChIInChI=1S/C19H16N2O6/c1-2-11-3-4-16-13(5-11)12(9-25-16)6-19(22)20-14-7-17-18(27-10-26-17)8-15(14)21(23)24/h3-5,7-9H,2,6,10H2,1H3,(H,20,22)
InChIKeyZNTKCONPXRBOQO-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.81
Rot. Bonds5

About 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide

2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 18872557) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID18872557
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCCc1ccc2occ(CC(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)c2c1
InChIInChI=1S/C19H16N2O6/c1-2-11-3-4-16-13(5-11)12(9-25-16)6-19(22)20-14-7-17-18(27-10-26-17)8-15(14)21(23)24/h3-5,7-9H,2,6,10H2,1H3,(H,20,22)
InChIKeyZNTKCONPXRBOQO-UHFFFAOYSA-N
XLogP3.81
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 18872557) is 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide is CCc1ccc2occ(CC(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)c2c1.
What is the InChIKey of 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is ZNTKCONPXRBOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-2-11-3-4-16-13(5-11)12(9-25-16)6-19(22)20-14-7-17-18(27-10-26-17)8-15(14)21(23)24/h3-5,7-9H,2,6,10H2,1H3,(H,20,22).
What are the key properties of 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 368.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1-benzofuran-3-yl)-N-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 18872557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).