(3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one

C17H13NO4 — CID 846183

IUPAC(3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one
SMILESCc1cc(C)cc(/C(=C2\OC(=O)c3ccccc32)[N+](=O)[O-])c1
InChIInChI=1S/C17H13NO4/c1-10-7-11(2)9-12(8-10)15(18(20)21)16-13-5-3-4-6-14(13)17(19)22-16/h3-9H,1-2H3/b16-15+
InChIKeyPAMUUEUPMHANIC-FOCLMDBBSA-N
MW295.29 g/mol
LogP3.58
Rot. Bonds2

About (3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one

(3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one (PubChem CID 846183) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one
PubChem CID846183
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one
SMILESCc1cc(C)cc(/C(=C2\OC(=O)c3ccccc32)[N+](=O)[O-])c1
InChIInChI=1S/C17H13NO4/c1-10-7-11(2)9-12(8-10)15(18(20)21)16-13-5-3-4-6-14(13)17(19)22-16/h3-9H,1-2H3/b16-15+
InChIKeyPAMUUEUPMHANIC-FOCLMDBBSA-N
XLogP3.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.58
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-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one (CID 846183) is (3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one is Cc1cc(C)cc(/C(=C2\OC(=O)c3ccccc32)[N+](=O)[O-])c1.
What is the InChIKey of (3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The InChIKey is PAMUUEUPMHANIC-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10-7-11(2)9-12(8-10)15(18(20)21)16-13-5-3-4-6-14(13)17(19)22-16/h3-9H,1-2H3/b16-15+.
What are the key properties of (3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
(3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one has a molecular weight of 295.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one is sourced from PubChem (CID 846183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).