2-(phenylselanylmethyl)benzoic acid

C14H12O2Se — CID 16640973

IUPAC2-(phenylselanylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1C[Se]c1ccccc1
InChIInChI=1S/C14H12O2Se/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
InChIKeyWDQHLRYIVBGJKO-UHFFFAOYSA-N
MW291.21 g/mol
LogP1.91
Rot. Bonds4

About 2-(phenylselanylmethyl)benzoic acid

2-(phenylselanylmethyl)benzoic acid (PubChem CID 16640973) has the molecular formula C14H12O2Se and a molecular weight of 291.21 g/mol. Its IUPAC name is 2-(phenylselanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(phenylselanylmethyl)benzoic acid
PubChem CID16640973
Molecular FormulaC14H12O2Se
Molecular Weight291.21 g/mol
Exact Mass292.00
IUPAC Name2-(phenylselanylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1C[Se]c1ccccc1
InChIInChI=1S/C14H12O2Se/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
InChIKeyWDQHLRYIVBGJKO-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethylbenzoic acid;tungsten
CID 23518478
2-phenylselanylbenzoic acid
CID 12742540
1-(phenylselanylmethyl)naphthalene
CID 12681932
2-prop-2-enylbenzoic acid
CID 2752991
2-[(2E)-2-hydroxyiminopropyl]benzoic acid
CID 55250542
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-[2-(2-hydroxyphenyl)-2-oxoethyl]benzoic acid
CID 10729737
2-(2-oxobutyl)benzoic acid
CID 12758327
methanediol;phthalic acid
CID 70525231
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 2-(phenylselanylmethyl)benzoic acid?
The IUPAC name of 2-(phenylselanylmethyl)benzoic acid (CID 16640973) is 2-(phenylselanylmethyl)benzoic acid.
What is the SMILES notation for 2-(phenylselanylmethyl)benzoic acid?
The canonical SMILES for 2-(phenylselanylmethyl)benzoic acid is O=C(O)c1ccccc1C[Se]c1ccccc1.
What is the InChIKey of 2-(phenylselanylmethyl)benzoic acid?
The InChIKey is WDQHLRYIVBGJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2Se/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16).
What are the key properties of 2-(phenylselanylmethyl)benzoic acid?
2-(phenylselanylmethyl)benzoic acid has a molecular weight of 291.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylselanylmethyl)benzoic acid is sourced from PubChem (CID 16640973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).