5-chloro-2-methylselanylbenzoic acid

C8H7ClO2Se — CID 88718588

IUPAC5-chloro-2-methylselanylbenzoic acid
SMILESC[Se]c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C8H7ClO2Se/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyDKCUZCMPPUEPJW-UHFFFAOYSA-N
MW249.56 g/mol
LogP1.42
Rot. Bonds2

About 5-chloro-2-methylselanylbenzoic acid

5-chloro-2-methylselanylbenzoic acid (PubChem CID 88718588) has the molecular formula C8H7ClO2Se and a molecular weight of 249.56 g/mol. Its IUPAC name is 5-chloro-2-methylselanylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-methylselanylbenzoic acid
PubChem CID88718588
Molecular FormulaC8H7ClO2Se
Molecular Weight249.56 g/mol
Exact Mass249.93
IUPAC Name5-chloro-2-methylselanylbenzoic acid
SMILESC[Se]c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C8H7ClO2Se/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyDKCUZCMPPUEPJW-UHFFFAOYSA-N
XLogP1.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.56
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-chloro-2-methylselanylbenzoic acid?
The IUPAC name of 5-chloro-2-methylselanylbenzoic acid (CID 88718588) is 5-chloro-2-methylselanylbenzoic acid.
What is the SMILES notation for 5-chloro-2-methylselanylbenzoic acid?
The canonical SMILES for 5-chloro-2-methylselanylbenzoic acid is C[Se]c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methylselanylbenzoic acid?
The InChIKey is DKCUZCMPPUEPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2Se/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 5-chloro-2-methylselanylbenzoic acid?
5-chloro-2-methylselanylbenzoic acid has a molecular weight of 249.56 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylselanylbenzoic acid is sourced from PubChem (CID 88718588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).