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

C16H11NO4 — CID 830870

IUPAC(3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one
SMILESCc1ccc(/C(=C2\OC(=O)c3ccccc32)[N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO4/c1-10-6-8-11(9-7-10)14(17(19)20)15-12-4-2-3-5-13(12)16(18)21-15/h2-9H,1H3/b15-14+
InChIKeyWVICXYCMBZEBGV-CCEZHUSRSA-N
MW281.27 g/mol
LogP3.27
Rot. Bonds2

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

(3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one (PubChem CID 830870) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one
PubChem CID830870
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one
SMILESCc1ccc(/C(=C2\OC(=O)c3ccccc32)[N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO4/c1-10-6-8-11(9-7-10)14(17(19)20)15-12-4-2-3-5-13(12)16(18)21-15/h2-9H,1H3/b15-14+
InChIKeyWVICXYCMBZEBGV-CCEZHUSRSA-N
XLogP3.27
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 ≤ 53.27
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 (3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one (CID 830870) is (3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one is Cc1ccc(/C(=C2\OC(=O)c3ccccc32)[N+](=O)[O-])cc1.
What is the InChIKey of (3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The InChIKey is WVICXYCMBZEBGV-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H11NO4/c1-10-6-8-11(9-7-10)14(17(19)20)15-12-4-2-3-5-13(12)16(18)21-15/h2-9H,1H3/b15-14+.
What are the key properties of (3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one?
(3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one has a molecular weight of 281.27 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methylphenyl)-nitromethylidene]-2-benzofuran-1-one is sourced from PubChem (CID 830870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).