2-phenylselanylbenzoic acid

C13H10O2Se — CID 12742540

IUPAC2-phenylselanylbenzoic acid
SMILESO=C(O)c1ccccc1[Se]c1ccccc1
InChIInChI=1S/C13H10O2Se/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyIHVJOZYEDISYMX-UHFFFAOYSA-N
MW277.18 g/mol
LogP1.04
Rot. Bonds3

About 2-phenylselanylbenzoic acid

2-phenylselanylbenzoic acid (PubChem CID 12742540) has the molecular formula C13H10O2Se and a molecular weight of 277.18 g/mol. Its IUPAC name is 2-phenylselanylbenzoic acid.

Molecular Properties

Compound Name2-phenylselanylbenzoic acid
PubChem CID12742540
Molecular FormulaC13H10O2Se
Molecular Weight277.18 g/mol
Exact Mass277.98
IUPAC Name2-phenylselanylbenzoic acid
SMILESO=C(O)c1ccccc1[Se]c1ccccc1
InChIInChI=1S/C13H10O2Se/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChIKeyIHVJOZYEDISYMX-UHFFFAOYSA-N
XLogP1.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 51.04
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

hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-(phenylselanylmethyl)benzoic acid
CID 16640973
2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid
CID 162373277
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
formaldehyde;phthalic acid
CID 174659618
azane;phthalic acid;hydrochloride
CID 175440203
barium(2+);hydride;phthalic acid
CID 173000011
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
dilithium;hydride;phthalic acid
CID 173011412

Frequently Asked Questions

What is the IUPAC name of 2-phenylselanylbenzoic acid?
The IUPAC name of 2-phenylselanylbenzoic acid (CID 12742540) is 2-phenylselanylbenzoic acid.
What is the SMILES notation for 2-phenylselanylbenzoic acid?
The canonical SMILES for 2-phenylselanylbenzoic acid is O=C(O)c1ccccc1[Se]c1ccccc1.
What is the InChIKey of 2-phenylselanylbenzoic acid?
The InChIKey is IHVJOZYEDISYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2Se/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15).
What are the key properties of 2-phenylselanylbenzoic acid?
2-phenylselanylbenzoic acid has a molecular weight of 277.18 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylselanylbenzoic acid is sourced from PubChem (CID 12742540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).