3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one

C15H7BrFNO4 — CID 66593652

IUPAC3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one
SMILESO=C1OC(=Cc2ccc(F)c(Br)c2)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C15H7BrFNO4/c16-10-6-8(4-5-11(10)17)7-13-9-2-1-3-12(18(20)21)14(9)15(19)22-13/h1-7H
InChIKeyCQWUDRAFWYRNAU-UHFFFAOYSA-N
MW364.13 g/mol
LogP4.16
Rot. Bonds2

About 3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one

3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one (PubChem CID 66593652) has the molecular formula C15H7BrFNO4 and a molecular weight of 364.13 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one
PubChem CID66593652
Molecular FormulaC15H7BrFNO4
Molecular Weight364.13 g/mol
Exact Mass362.95
IUPAC Name3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one
SMILESO=C1OC(=Cc2ccc(F)c(Br)c2)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C15H7BrFNO4/c16-10-6-8(4-5-11(10)17)7-13-9-2-1-3-12(18(20)21)14(9)15(19)22-13/h1-7H
InChIKeyCQWUDRAFWYRNAU-UHFFFAOYSA-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

7-Nitroisobenzofuran-1(3H)-one
CID 848528
(3Z)-3-[bromo-(4-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 5914000
(3E)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 18444361
(3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
CID 57791774
(3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one
CID 57791864
(3Z)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 58823946
2-Bromomethyl-3-fluoro-6-nitro-benzoic acid methyl ester
CID 59849217
3-[(3-Bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
CID 66593377
3-(4-fluoro-3-nitrobenzylidene)-3H-isobenzofuran-1-one
CID 68624589
(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
CID 69098574
(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one
CID 69098644
CID 88237255
CID 88237255

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one (CID 66593652) is 3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one is O=C1OC(=Cc2ccc(F)c(Br)c2)c2cccc([N+](=O)[O-])c21.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one?
The InChIKey is CQWUDRAFWYRNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrFNO4/c16-10-6-8(4-5-11(10)17)7-13-9-2-1-3-12(18(20)21)14(9)15(19)22-13/h1-7H.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one?
3-[(3-bromo-4-fluorophenyl)methylidene]-7-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 3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one is sourced from PubChem (CID 66593652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).