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

C15H9NO4 — CID 909842

IUPAC(3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one
SMILESO=C1O/C(=C\c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C15H9NO4/c17-15-13-4-2-1-3-12(13)14(20-15)9-10-5-7-11(8-6-10)16(18)19/h1-9H/b14-9-
InChIKeyUICVKJHQZUAKLT-ZROIWOOFSA-N
MW267.24 g/mol
LogP3.26
Rot. Bonds2

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

(3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one (PubChem CID 909842) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is (3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one
PubChem CID909842
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name(3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one
SMILESO=C1O/C(=C\c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C15H9NO4/c17-15-13-4-2-1-3-12(13)14(20-15)9-10-5-7-11(8-6-10)16(18)19/h1-9H/b14-9-
InChIKeyUICVKJHQZUAKLT-ZROIWOOFSA-N
XLogP3.26
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 ≤ 53.26
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 (3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one (CID 909842) is (3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one is O=C1O/C(=C\c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of (3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one?
The InChIKey is UICVKJHQZUAKLT-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H9NO4/c17-15-13-4-2-1-3-12(13)14(20-15)9-10-5-7-11(8-6-10)16(18)19/h1-9H/b14-9-.
What are the key properties of (3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one?
(3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one has a molecular weight of 267.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-nitrophenyl)methylidene]-2-benzofuran-1-one is sourced from PubChem (CID 909842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).