3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one

C17H13NO4 — CID 3602216

IUPAC3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one
SMILESCc1cc(C)cc(C(=C2OC(=O)c3ccccc32)[N+](=O)[O-])c1
InChIInChI=1S/C17H13NO4/c1-10-7-11(2)9-12(8-10)15(18(20)21)16-13-5-3-4-6-14(13)17(19)22-16/h3-9H,1-2H3
InChIKeyPAMUUEUPMHANIC-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.58
Rot. Bonds2

About 3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one

3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one (PubChem CID 3602216) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one
PubChem CID3602216
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one
SMILESCc1cc(C)cc(C(=C2OC(=O)c3ccccc32)[N+](=O)[O-])c1
InChIInChI=1S/C17H13NO4/c1-10-7-11(2)9-12(8-10)15(18(20)21)16-13-5-3-4-6-14(13)17(19)22-16/h3-9H,1-2H3
InChIKeyPAMUUEUPMHANIC-UHFFFAOYSA-N
XLogP3.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.58
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

(Z)-3-(4-Nitrobenzylidene)isobenzofuran-1(3H)-one
CID 909842
3-Benzylidene-6-nitrophthalide
CID 4048700
(10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione
CID 5468620
(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
3'-[3-(trifluoromethyl)phenyl]spiro[2-benzofuran-3,5'-2H-1,2-oxazole]-1-one
CID 57240150
(3Z)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 58823946
3-(4-fluoro-3-nitrobenzylidene)-3H-isobenzofuran-1-one
CID 68624589
(3Z)-3-[[2-methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one
CID 170562042
3-[[2-Methyl-4-(trifluoromethyl)phenyl]methylidene]-6-nitro-2-benzofuran-1-one
CID 175498489
3-(Naphthalen-1-yl-nitromethylene)-3H-isobenzofuran-1-one
CID 827752
3-(3-nitrophenyl)-3H-2-benzofuran-1-one
CID 11065004

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The IUPAC name of 3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one (CID 3602216) is 3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The canonical SMILES for 3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one is Cc1cc(C)cc(C(=C2OC(=O)c3ccccc32)[N+](=O)[O-])c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
The InChIKey is PAMUUEUPMHANIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10-7-11(2)9-12(8-10)15(18(20)21)16-13-5-3-4-6-14(13)17(19)22-16/h3-9H,1-2H3.
What are the key properties of 3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one?
3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one has a molecular weight of 295.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one is sourced from PubChem (CID 3602216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).