2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid

C13H17NO2 — CID 79695599

IUPAC2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid
SMILESCc1cc(N2CC(C)C2)cc(C(=O)O)c1C
InChIInChI=1S/C13H17NO2/c1-8-6-14(7-8)11-4-9(2)10(3)12(5-11)13(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyXVESAISJSAXCBZ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.46
Rot. Bonds2

About 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid

2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid (PubChem CID 79695599) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid
PubChem CID79695599
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid
SMILESCc1cc(N2CC(C)C2)cc(C(=O)O)c1C
InChIInChI=1S/C13H17NO2/c1-8-6-14(7-8)11-4-9(2)10(3)12(5-11)13(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyXVESAISJSAXCBZ-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid?
The IUPAC name of 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid (CID 79695599) is 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid is Cc1cc(N2CC(C)C2)cc(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid?
The InChIKey is XVESAISJSAXCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-6-14(7-8)11-4-9(2)10(3)12(5-11)13(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid?
2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(3-methylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79695599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).