(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one

C15H7BrFNO4 — CID 69098574

IUPAC(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
SMILESO=C1O/C(=C/c2ccc(F)c(Br)c2)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C15H7BrFNO4/c16-10-6-8(4-5-11(10)17)7-13-14-9(15(19)22-13)2-1-3-12(14)18(20)21/h1-7H/b13-7+
InChIKeyITXJQNRWMACJRP-NTUHNPAUSA-N
MW364.13 g/mol
LogP4.16
Rot. Bonds2

About (3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one

(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one (PubChem CID 69098574) has the molecular formula C15H7BrFNO4 and a molecular weight of 364.13 g/mol. Its IUPAC name is (3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
PubChem CID69098574
Molecular FormulaC15H7BrFNO4
Molecular Weight364.13 g/mol
Exact Mass362.95
IUPAC Name(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
SMILESO=C1O/C(=C/c2ccc(F)c(Br)c2)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C15H7BrFNO4/c16-10-6-8(4-5-11(10)17)7-13-14-9(15(19)22-13)2-1-3-12(14)18(20)21/h1-7H/b13-7+
InChIKeyITXJQNRWMACJRP-NTUHNPAUSA-N
XLogP4.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 54.16
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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Related Compounds

3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one
CID 66593652
(3E)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 18444361
(3Z)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 58823946
2-fluoro-4-[(Z)-(5-fluoro-7-nitro-3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile
CID 170435535
4-nitro-2-benzofuran-1,3-dione
CID 21631
(3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one
CID 145477090
(3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one
CID 169090867
(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one
CID 46505736
4-nitroisoindole-1,3-dione
CID 11779
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-2-methyl-3-nitrobenzamide
CID 6047566
2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
CID 78121297
2-fluoro-5-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
CID 163197494

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one (CID 69098574) is (3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one is O=C1O/C(=C/c2ccc(F)c(Br)c2)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of (3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one?
The InChIKey is ITXJQNRWMACJRP-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H7BrFNO4/c16-10-6-8(4-5-11(10)17)7-13-14-9(15(19)22-13)2-1-3-12(14)18(20)21/h1-7H/b13-7+.
What are the key properties of (3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one?
(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one has a molecular weight of 364.13 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one is sourced from PubChem (CID 69098574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).