(2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one

C16H11NO4 — CID 91988248

IUPAC(2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESCc1ccc2c(c1)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)O2
InChIInChI=1S/C16H11NO4/c1-10-2-7-14-13(8-10)16(18)15(21-14)9-11-3-5-12(6-4-11)17(19)20/h2-9H,1H3/b15-9+
InChIKeyRPZIRJAGYZOWED-OQLLNIDSSA-N
MW281.27 g/mol
LogP3.52
Rot. Bonds2

About (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one

(2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 91988248) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
PubChem CID91988248
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESCc1ccc2c(c1)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)O2
InChIInChI=1S/C16H11NO4/c1-10-2-7-14-13(8-10)16(18)15(21-14)9-11-3-5-12(6-4-11)17(19)20/h2-9H,1H3/b15-9+
InChIKeyRPZIRJAGYZOWED-OQLLNIDSSA-N
XLogP3.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one 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 (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one (CID 91988248) is (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one is Cc1ccc2c(c1)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)O2.
What is the InChIKey of (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is RPZIRJAGYZOWED-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H11NO4/c1-10-2-7-14-13(8-10)16(18)15(21-14)9-11-3-5-12(6-4-11)17(19)20/h2-9H,1H3/b15-9+.
What are the key properties of (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
(2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 281.27 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 91988248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).