2-[(2-carboxyphenyl)diselanyl]benzoic acid

C14H10O4Se2 — CID 23012

IUPAC2-[(2-carboxyphenyl)diselanyl]benzoic acid
SMILESO=C(O)c1ccccc1[Se][Se]c1ccccc1C(=O)O
InChIInChI=1S/C14H10O4Se2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyKQOVQKHBCWQFCJ-UHFFFAOYSA-N
MW400.15 g/mol
LogP0.36
Rot. Bonds5

About 2-[(2-carboxyphenyl)diselanyl]benzoic acid

2-[(2-carboxyphenyl)diselanyl]benzoic acid (PubChem CID 23012) has the molecular formula C14H10O4Se2 and a molecular weight of 400.15 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)diselanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)diselanyl]benzoic acid
PubChem CID23012
Molecular FormulaC14H10O4Se2
Molecular Weight400.15 g/mol
Exact Mass401.89
IUPAC Name2-[(2-carboxyphenyl)diselanyl]benzoic acid
SMILESO=C(O)c1ccccc1[Se][Se]c1ccccc1C(=O)O
InChIInChI=1S/C14H10O4Se2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyKQOVQKHBCWQFCJ-UHFFFAOYSA-N
XLogP0.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.15
LogP ≤ 50.36
H-Bond Donors ≤ 52
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-[(2-carboxyphenyl)diselanyl]benzoic acid?
The IUPAC name of 2-[(2-carboxyphenyl)diselanyl]benzoic acid (CID 23012) is 2-[(2-carboxyphenyl)diselanyl]benzoic acid.
What is the SMILES notation for 2-[(2-carboxyphenyl)diselanyl]benzoic acid?
The canonical SMILES for 2-[(2-carboxyphenyl)diselanyl]benzoic acid is O=C(O)c1ccccc1[Se][Se]c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-carboxyphenyl)diselanyl]benzoic acid?
The InChIKey is KQOVQKHBCWQFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4Se2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-carboxyphenyl)diselanyl]benzoic acid?
2-[(2-carboxyphenyl)diselanyl]benzoic acid has a molecular weight of 400.15 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyphenyl)diselanyl]benzoic acid is sourced from PubChem (CID 23012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).