3-methyl-2-oxido-1,2-benzoselenazol-2-ium

C8H7NOSe — CID 12848543

IUPAC3-methyl-2-oxido-1,2-benzoselenazol-2-ium
SMILESCc1c2ccccc2[se][n+]1[O-]
InChIInChI=1S/C8H7NOSe/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-5H,1H3
InChIKeyAVWFNXIBQMOPIS-UHFFFAOYSA-N
MW212.11 g/mol
LogP0.84
Rot. Bonds

About 3-methyl-2-oxido-1,2-benzoselenazol-2-ium

3-methyl-2-oxido-1,2-benzoselenazol-2-ium (PubChem CID 12848543) has the molecular formula C8H7NOSe and a molecular weight of 212.11 g/mol. Its IUPAC name is 3-methyl-2-oxido-1,2-benzoselenazol-2-ium.

Molecular Properties

Compound Name3-methyl-2-oxido-1,2-benzoselenazol-2-ium
PubChem CID12848543
Molecular FormulaC8H7NOSe
Molecular Weight212.11 g/mol
Exact Mass212.97
IUPAC Name3-methyl-2-oxido-1,2-benzoselenazol-2-ium
SMILESCc1c2ccccc2[se][n+]1[O-]
InChIInChI=1S/C8H7NOSe/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-5H,1H3
InChIKeyAVWFNXIBQMOPIS-UHFFFAOYSA-N
XLogP0.84
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.11
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxido-1,2-benzoselenazol-2-ium?
The IUPAC name of 3-methyl-2-oxido-1,2-benzoselenazol-2-ium (CID 12848543) is 3-methyl-2-oxido-1,2-benzoselenazol-2-ium.
What is the SMILES notation for 3-methyl-2-oxido-1,2-benzoselenazol-2-ium?
The canonical SMILES for 3-methyl-2-oxido-1,2-benzoselenazol-2-ium is Cc1c2ccccc2[se][n+]1[O-].
What is the InChIKey of 3-methyl-2-oxido-1,2-benzoselenazol-2-ium?
The InChIKey is AVWFNXIBQMOPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOSe/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-5H,1H3.
What are the key properties of 3-methyl-2-oxido-1,2-benzoselenazol-2-ium?
3-methyl-2-oxido-1,2-benzoselenazol-2-ium has a molecular weight of 212.11 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxido-1,2-benzoselenazol-2-ium is sourced from PubChem (CID 12848543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).