4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile

C14H8N2OSe — CID 3067576

IUPAC4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C14H8N2OSe/c15-9-10-5-7-11(8-6-10)16-14(17)12-3-1-2-4-13(12)18-16/h1-8H
InChIKeyGQYKHKFCKDBFLA-UHFFFAOYSA-N
MW299.19 g/mol
LogP1.92
Rot. Bonds1

About 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile

4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile (PubChem CID 3067576) has the molecular formula C14H8N2OSe and a molecular weight of 299.19 g/mol. Its IUPAC name is 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile
PubChem CID3067576
Molecular FormulaC14H8N2OSe
Molecular Weight299.19 g/mol
Exact Mass299.98
IUPAC Name4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C14H8N2OSe/c15-9-10-5-7-11(8-6-10)16-14(17)12-3-1-2-4-13(12)18-16/h1-8H
InChIKeyGQYKHKFCKDBFLA-UHFFFAOYSA-N
XLogP1.92
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ebselen
CID 3194
2-(4-Methylphenyl)-2,3-dihydro-1,2-benzothiazol-3-one
CID 935415
1,2-Benzisoselenazol-3(2H)-one, 2-(4-nitrophenyl)-
CID 3067569
2-(4-Chlorophenyl)-1,2-benzisoselenazol-3(2H)-one
CID 368648
1,2-Benzisoselenazol-3(2H)-one, 2-(4-methylphenyl)-
CID 3067566
1,2-Benzisoselenazol-3(2H)-one, 2-(4-(trifluoromethyl)phenyl)-
CID 3067590
Ebselen Oxide
CID 368655
4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile
CID 25113145
2-(4-Methylphenyl)isoindolin-1-one
CID 2836108
1-benzoyl-2,3-dihydro-1H-indole
CID 681214
1H-Isoindole-1,3(2H)-dione, 2-(4-methylphenyl)-
CID 616999
1,2-Benzisoselenazol-3(2H)-one, 2-(4-fluorophenyl)-
CID 3067567

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile?
The IUPAC name of 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile (CID 3067576) is 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile?
The canonical SMILES for 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile is N#Cc1ccc(-n2[se]c3ccccc3c2=O)cc1.
What is the InChIKey of 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile?
The InChIKey is GQYKHKFCKDBFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2OSe/c15-9-10-5-7-11(8-6-10)16-14(17)12-3-1-2-4-13(12)18-16/h1-8H.
What are the key properties of 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile?
4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile has a molecular weight of 299.19 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-benzoselenazol-2-yl)benzonitrile is sourced from PubChem (CID 3067576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).