3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one

C15H8ClNO4 — CID 3488763

IUPAC3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one
SMILESO=C1OC(=C(c2ccc(Cl)cc2)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C15H8ClNO4/c16-10-7-5-9(6-8-10)13(17(19)20)14-11-3-1-2-4-12(11)15(18)21-14/h1-8H
InChIKeyVWMJCWAZDPDLFF-UHFFFAOYSA-N
MW301.69 g/mol
LogP3.61
Rot. Bonds2

About 3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one

3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one (PubChem CID 3488763) has the molecular formula C15H8ClNO4 and a molecular weight of 301.69 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one
PubChem CID3488763
Molecular FormulaC15H8ClNO4
Molecular Weight301.69 g/mol
Exact Mass301.01
IUPAC Name3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one
SMILESO=C1OC(=C(c2ccc(Cl)cc2)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C15H8ClNO4/c16-10-7-5-9(6-8-10)13(17(19)20)14-11-3-1-2-4-12(11)15(18)21-14/h1-8H
InChIKeyVWMJCWAZDPDLFF-UHFFFAOYSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 53.61
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-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one
CID 3875633
3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one
CID 3602216
2-benzofuran-1,3-dione
CID 163894732
2-[nitro(phenyl)methylidene]-1H-indol-3-one
CID 4558826
1-(4-chlorobenzoyl)indole-2,3-dione
CID 13040311
(3S)-3-[(E)-2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 51574692
2-benzofuran-1,3-dione;2,3,4,5,6-pentachlorophenol
CID 88709263
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2E)-2-(3-oxo-2-benzofuran-1-ylidene)acetate
CID 22305557
(4-chlorophenyl)-(9H-fluoren-9-yl)methanone
CID 15191914
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
2-benzofuran-1,3-dione;urea
CID 87353578
acetamide;(4-chlorophenyl)-(2-nitrophenyl)methanone
CID 70358542

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one?
The IUPAC name of 3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one (CID 3488763) is 3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one is O=C1OC(=C(c2ccc(Cl)cc2)[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one?
The InChIKey is VWMJCWAZDPDLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNO4/c16-10-7-5-9(6-8-10)13(17(19)20)14-11-3-1-2-4-12(11)15(18)21-14/h1-8H.
What are the key properties of 3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one?
3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one has a molecular weight of 301.69 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-nitromethylidene]-2-benzofuran-1-one is sourced from PubChem (CID 3488763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).