3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one

C17H13NO4 — CID 3875633

IUPAC3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one
SMILESCCc1ccc(C(=C2OC(=O)c3ccccc32)[N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO4/c1-2-11-7-9-12(10-8-11)15(18(20)21)16-13-5-3-4-6-14(13)17(19)22-16/h3-10H,2H2,1H3
InChIKeyNPJGYLGVDIXMDJ-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.52
Rot. Bonds3

About 3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one

3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one (PubChem CID 3875633) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one
PubChem CID3875633
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one
SMILESCCc1ccc(C(=C2OC(=O)c3ccccc32)[N+](=O)[O-])cc1
InChIInChI=1S/C17H13NO4/c1-2-11-7-9-12(10-8-11)15(18(20)21)16-13-5-3-4-6-14(13)17(19)22-16/h3-10H,2H2,1H3
InChIKeyNPJGYLGVDIXMDJ-UHFFFAOYSA-N
XLogP3.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The IUPAC name of 3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one (CID 3875633) is 3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one.
What is the SMILES notation for 3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The canonical SMILES for 3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one is CCc1ccc(C(=C2OC(=O)c3ccccc32)[N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The InChIKey is NPJGYLGVDIXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-2-11-7-9-12(10-8-11)15(18(20)21)16-13-5-3-4-6-14(13)17(19)22-16/h3-10H,2H2,1H3.
What are the key properties of 3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one has a molecular weight of 295.29 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one is sourced from PubChem (CID 3875633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).