2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one

C12H7N3O3Se — CID 3012951

IUPAC2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C12H7N3O3Se/c16-12-9-3-1-2-4-10(9)19-14(12)11-7-8(15(17)18)5-6-13-11/h1-7H
InChIKeyNIFHLDOOIYODGO-UHFFFAOYSA-N
MW320.17 g/mol
LogP1.35
Rot. Bonds2

About 2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one

2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one (PubChem CID 3012951) has the molecular formula C12H7N3O3Se and a molecular weight of 320.17 g/mol. Its IUPAC name is 2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one
PubChem CID3012951
Molecular FormulaC12H7N3O3Se
Molecular Weight320.17 g/mol
Exact Mass320.97
IUPAC Name2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C12H7N3O3Se/c16-12-9-3-1-2-4-10(9)19-14(12)11-7-8(15(17)18)5-6-13-11/h1-7H
InChIKeyNIFHLDOOIYODGO-UHFFFAOYSA-N
XLogP1.35
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one (CID 3012951) is 2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1-c1cc([N+](=O)[O-])ccn1.
What is the InChIKey of 2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one?
The InChIKey is NIFHLDOOIYODGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3Se/c16-12-9-3-1-2-4-10(9)19-14(12)11-7-8(15(17)18)5-6-13-11/h1-7H.
What are the key properties of 2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one?
2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one has a molecular weight of 320.17 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-2-pyridinyl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 3012951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).