(3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one

C15H8FNO4 — CID 169090867

IUPAC(3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one
SMILESO=C1O/C(=C\c2cccc(F)c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H8FNO4/c16-10-3-1-2-9(6-10)7-14-12-5-4-11(17(19)20)8-13(12)15(18)21-14/h1-8H/b14-7-
InChIKeyMEDRTNWFXLFYNG-AUWJEWJLSA-N
MW285.23 g/mol
LogP3.40
Rot. Bonds2

About (3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one

(3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one (PubChem CID 169090867) has the molecular formula C15H8FNO4 and a molecular weight of 285.23 g/mol. Its IUPAC name is (3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one
PubChem CID169090867
Molecular FormulaC15H8FNO4
Molecular Weight285.23 g/mol
Exact Mass285.04
IUPAC Name(3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one
SMILESO=C1O/C(=C\c2cccc(F)c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H8FNO4/c16-10-3-1-2-9(6-10)7-14-12-5-4-11(17(19)20)8-13(12)15(18)21-14/h1-8H/b14-7-
InChIKeyMEDRTNWFXLFYNG-AUWJEWJLSA-N
XLogP3.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.40
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

4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 4073234
(3Z)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 58823946
(3E)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 18444361
(3Z)-3-[(3,5-difluorophenyl)methylidene]-2-benzofuran-1-one
CID 15892031
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832228
(4Z)-4-[(3-fluorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6306334
1-fluoro-3-nitrobenzene;formic acid
CID 162160799
(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 18823392
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
(5E)-5-[(3-nitrophenyl)methylidene]furan-2-one
CID 13415920

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one (CID 169090867) is (3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one is O=C1O/C(=C\c2cccc(F)c2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one?
The InChIKey is MEDRTNWFXLFYNG-AUWJEWJLSA-N. The full InChI is InChI=1S/C15H8FNO4/c16-10-3-1-2-9(6-10)7-14-12-5-4-11(17(19)20)8-13(12)15(18)21-14/h1-8H/b14-7-.
What are the key properties of (3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one?
(3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one has a molecular weight of 285.23 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-fluorophenyl)methylidene]-6-nitro-2-benzofuran-1-one is sourced from PubChem (CID 169090867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).