2-(1,3-benzoselenazol-2-yl)benzoic acid

C14H9NO2Se — CID 134938422

IUPAC2-(1,3-benzoselenazol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nc2ccccc2[se]1
InChIInChI=1S/C14H9NO2Se/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-8H,(H,16,17)
InChIKeySBJQIVIYFUQMNJ-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.66
Rot. Bonds2

About 2-(1,3-benzoselenazol-2-yl)benzoic acid

2-(1,3-benzoselenazol-2-yl)benzoic acid (PubChem CID 134938422) has the molecular formula C14H9NO2Se and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-(1,3-benzoselenazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-benzoselenazol-2-yl)benzoic acid
PubChem CID134938422
Molecular FormulaC14H9NO2Se
Molecular Weight302.19 g/mol
Exact Mass302.98
IUPAC Name2-(1,3-benzoselenazol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nc2ccccc2[se]1
InChIInChI=1S/C14H9NO2Se/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-8H,(H,16,17)
InChIKeySBJQIVIYFUQMNJ-UHFFFAOYSA-N
XLogP2.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoselenazol-2-yl)benzoic acid?
The IUPAC name of 2-(1,3-benzoselenazol-2-yl)benzoic acid (CID 134938422) is 2-(1,3-benzoselenazol-2-yl)benzoic acid.
What is the SMILES notation for 2-(1,3-benzoselenazol-2-yl)benzoic acid?
The canonical SMILES for 2-(1,3-benzoselenazol-2-yl)benzoic acid is O=C(O)c1ccccc1-c1nc2ccccc2[se]1.
What is the InChIKey of 2-(1,3-benzoselenazol-2-yl)benzoic acid?
The InChIKey is SBJQIVIYFUQMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2Se/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h1-8H,(H,16,17).
What are the key properties of 2-(1,3-benzoselenazol-2-yl)benzoic acid?
2-(1,3-benzoselenazol-2-yl)benzoic acid has a molecular weight of 302.19 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoselenazol-2-yl)benzoic acid is sourced from PubChem (CID 134938422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).