(3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one

C15H9NO4 — CID 834645

IUPAC(3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one
SMILESO=C1O/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C15H9NO4/c17-15-12-9-5-4-8-11(12)14(20-15)13(16(18)19)10-6-2-1-3-7-10/h1-9H/b14-13+
InChIKeyJXGKVIHGWGAXHT-BUHFOSPRSA-N
MW267.24 g/mol
LogP2.96
Rot. Bonds2

About (3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one

(3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one (PubChem CID 834645) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is (3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one
PubChem CID834645
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name(3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one
SMILESO=C1O/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C15H9NO4/c17-15-12-9-5-4-8-11(12)14(20-15)13(16(18)19)10-6-2-1-3-7-10/h1-9H/b14-13+
InChIKeyJXGKVIHGWGAXHT-BUHFOSPRSA-N
XLogP2.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.96
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-[nitro(phenyl)methylidene]-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one (CID 834645) is (3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one is O=C1O/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one?
The InChIKey is JXGKVIHGWGAXHT-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H9NO4/c17-15-12-9-5-4-8-11(12)14(20-15)13(16(18)19)10-6-2-1-3-7-10/h1-9H/b14-13+.
What are the key properties of (3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one?
(3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one has a molecular weight of 267.24 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[nitro(phenyl)methylidene]-2-benzofuran-1-one is sourced from PubChem (CID 834645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).