3-(2,6-dimethyl-4-pyridinyl)benzoic acid

C14H13NO2 — CID 22317581

IUPAC3-(2,6-dimethyl-4-pyridinyl)benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)cc(C)n1
InChIInChI=1S/C14H13NO2/c1-9-6-13(7-10(2)15-9)11-4-3-5-12(8-11)14(16)17/h3-8H,1-2H3,(H,16,17)
InChIKeyAZYQOUDQFLKRFU-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.06
Rot. Bonds2

About 3-(2,6-dimethyl-4-pyridinyl)benzoic acid

3-(2,6-dimethyl-4-pyridinyl)benzoic acid (PubChem CID 22317581) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-pyridinyl)benzoic acid
PubChem CID22317581
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name3-(2,6-dimethyl-4-pyridinyl)benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)cc(C)n1
InChIInChI=1S/C14H13NO2/c1-9-6-13(7-10(2)15-9)11-4-3-5-12(8-11)14(16)17/h3-8H,1-2H3,(H,16,17)
InChIKeyAZYQOUDQFLKRFU-UHFFFAOYSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)benzoic acid?
The IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)benzoic acid (CID 22317581) is 3-(2,6-dimethyl-4-pyridinyl)benzoic acid.
What is the SMILES notation for 3-(2,6-dimethyl-4-pyridinyl)benzoic acid?
The canonical SMILES for 3-(2,6-dimethyl-4-pyridinyl)benzoic acid is Cc1cc(-c2cccc(C(=O)O)c2)cc(C)n1.
What is the InChIKey of 3-(2,6-dimethyl-4-pyridinyl)benzoic acid?
The InChIKey is AZYQOUDQFLKRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-9-6-13(7-10(2)15-9)11-4-3-5-12(8-11)14(16)17/h3-8H,1-2H3,(H,16,17).
What are the key properties of 3-(2,6-dimethyl-4-pyridinyl)benzoic acid?
3-(2,6-dimethyl-4-pyridinyl)benzoic acid has a molecular weight of 227.26 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-pyridinyl)benzoic acid is sourced from PubChem (CID 22317581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).