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

C15H9NO4 — CID 14203214

IUPAC(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9NO4/c17-15-13(12-3-1-2-4-14(12)20-15)9-10-5-7-11(8-6-10)16(18)19/h1-9H/b13-9+
InChIKeyJPFUFIRNYRQZRL-UKTHLTGXSA-N
MW267.24 g/mol
LogP3.05
Rot. Bonds2

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

(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one (PubChem CID 14203214) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is (3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one
PubChem CID14203214
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one
SMILESO=C1Oc2ccccc2/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9NO4/c17-15-13(12-3-1-2-4-14(12)20-15)9-10-5-7-11(8-6-10)16(18)19/h1-9H/b13-9+
InChIKeyJPFUFIRNYRQZRL-UKTHLTGXSA-N
XLogP3.05
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 ≤ 53.05
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'}, {'alert_name': 'phenol_ester', '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-nitrophenyl)methylidene]-1-benzofuran-2-one?
The IUPAC name of (3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one (CID 14203214) is (3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one.
What is the SMILES notation for (3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one?
The canonical SMILES for (3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one is O=C1Oc2ccccc2/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one?
The InChIKey is JPFUFIRNYRQZRL-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H9NO4/c17-15-13(12-3-1-2-4-14(12)20-15)9-10-5-7-11(8-6-10)16(18)19/h1-9H/b13-9+.
What are the key properties of (3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one?
(3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one has a molecular weight of 267.24 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-nitrophenyl)methylidene]-1-benzofuran-2-one is sourced from PubChem (CID 14203214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).