5-methyl-2-(3-methylazetidin-1-yl)benzoic acid

C12H15NO2 — CID 79687790

IUPAC5-methyl-2-(3-methylazetidin-1-yl)benzoic acid
SMILESCc1ccc(N2CC(C)C2)c(C(=O)O)c1
InChIInChI=1S/C12H15NO2/c1-8-3-4-11(10(5-8)12(14)15)13-6-9(2)7-13/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyPPGYMYGEPXAZSG-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.15
Rot. Bonds2

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

5-methyl-2-(3-methylazetidin-1-yl)benzoic acid (PubChem CID 79687790) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 5-methyl-2-(3-methylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(3-methylazetidin-1-yl)benzoic acid
PubChem CID79687790
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name5-methyl-2-(3-methylazetidin-1-yl)benzoic acid
SMILESCc1ccc(N2CC(C)C2)c(C(=O)O)c1
InChIInChI=1S/C12H15NO2/c1-8-3-4-11(10(5-8)12(14)15)13-6-9(2)7-13/h3-5,9H,6-7H2,1-2H3,(H,14,15)
InChIKeyPPGYMYGEPXAZSG-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-aminopiperidin-1-yl)-5-methylbenzoic acid
CID 55082978
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid
CID 55082932
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzoic acid
CID 102958674
5-methyl-2-(2-methylazetidin-1-yl)benzoic acid
CID 79686311
2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
CID 79687789
2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid
CID 79687578
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid
CID 24704479
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
2-(2,5-dimethylmorpholin-4-yl)-5-methylbenzoic acid
CID 62514825
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylazetidin-1-yl)benzoic acid?
The IUPAC name of 5-methyl-2-(3-methylazetidin-1-yl)benzoic acid (CID 79687790) is 5-methyl-2-(3-methylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 5-methyl-2-(3-methylazetidin-1-yl)benzoic acid?
The canonical SMILES for 5-methyl-2-(3-methylazetidin-1-yl)benzoic acid is Cc1ccc(N2CC(C)C2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(3-methylazetidin-1-yl)benzoic acid?
The InChIKey is PPGYMYGEPXAZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-3-4-11(10(5-8)12(14)15)13-6-9(2)7-13/h3-5,9H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 5-methyl-2-(3-methylazetidin-1-yl)benzoic acid?
5-methyl-2-(3-methylazetidin-1-yl)benzoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79687790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).