2-(4-nitrophenyl)-1,2-benzoselenazol-3-one

C13H8N2O3Se — CID 3067569

IUPAC2-(4-nitrophenyl)-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O3Se/c16-13-11-3-1-2-4-12(11)19-14(13)9-5-7-10(8-6-9)15(17)18/h1-8H
InChIKeyJWLXOHUMYJGZPC-UHFFFAOYSA-N
MW319.18 g/mol
LogP1.96
Rot. Bonds2

About 2-(4-nitrophenyl)-1,2-benzoselenazol-3-one

2-(4-nitrophenyl)-1,2-benzoselenazol-3-one (PubChem CID 3067569) has the molecular formula C13H8N2O3Se and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,2-benzoselenazol-3-one
PubChem CID3067569
Molecular FormulaC13H8N2O3Se
Molecular Weight319.18 g/mol
Exact Mass319.97
IUPAC Name2-(4-nitrophenyl)-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O3Se/c16-13-11-3-1-2-4-12(11)19-14(13)9-5-7-10(8-6-9)15(17)18/h1-8H
InChIKeyJWLXOHUMYJGZPC-UHFFFAOYSA-N
XLogP1.96
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(4-nitrophenyl)-1,2-benzoselenazol-3-one (CID 3067569) is 2-(4-nitrophenyl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(4-nitrophenyl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(4-nitrophenyl)-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1,2-benzoselenazol-3-one?
The InChIKey is JWLXOHUMYJGZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3Se/c16-13-11-3-1-2-4-12(11)19-14(13)9-5-7-10(8-6-9)15(17)18/h1-8H.
What are the key properties of 2-(4-nitrophenyl)-1,2-benzoselenazol-3-one?
2-(4-nitrophenyl)-1,2-benzoselenazol-3-one has a molecular weight of 319.18 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 3067569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).