2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide

C18H16N2O5 — CID 112771768

IUPAC2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
SMILESCc1ccc2c(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)coc2c1C
InChIInChI=1S/C18H16N2O5/c1-10-3-5-14-12(9-25-18(14)11(10)2)7-17(22)19-15-8-13(20(23)24)4-6-16(15)21/h3-6,8-9,21H,7H2,1-2H3,(H,19,22)
InChIKeyAOEAGVUEXLFGIB-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.84
Rot. Bonds4

About 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide

2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide (PubChem CID 112771768) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
PubChem CID112771768
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
SMILESCc1ccc2c(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)coc2c1C
InChIInChI=1S/C18H16N2O5/c1-10-3-5-14-12(9-25-18(14)11(10)2)7-17(22)19-15-8-13(20(23)24)4-6-16(15)21/h3-6,8-9,21H,7H2,1-2H3,(H,19,22)
InChIKeyAOEAGVUEXLFGIB-UHFFFAOYSA-N
XLogP3.84
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide (CID 112771768) is 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide is Cc1ccc2c(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)coc2c1C.
What is the InChIKey of 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide?
The InChIKey is AOEAGVUEXLFGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10-3-5-14-12(9-25-18(14)11(10)2)7-17(22)19-15-8-13(20(23)24)4-6-16(15)21/h3-6,8-9,21H,7H2,1-2H3,(H,19,22).
What are the key properties of 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide?
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide has a molecular weight of 340.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 112771768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).