4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid

C11H11NO3 — CID 13400034

IUPAC4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CCC1=O
InChIInChI=1S/C11H11NO3/c1-7-2-3-8(11(14)15)6-9(7)12-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyXLQAIEGAEHIXRJ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.43
Rot. Bonds2

About 4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid

4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid (PubChem CID 13400034) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid
PubChem CID13400034
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CCC1=O
InChIInChI=1S/C11H11NO3/c1-7-2-3-8(11(14)15)6-9(7)12-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyXLQAIEGAEHIXRJ-UHFFFAOYSA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid?
The IUPAC name of 4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid (CID 13400034) is 4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid?
The canonical SMILES for 4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid is Cc1ccc(C(=O)O)cc1N1CCC1=O.
What is the InChIKey of 4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid?
The InChIKey is XLQAIEGAEHIXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-2-3-8(11(14)15)6-9(7)12-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid?
4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-oxoazetidin-1-yl)benzoic acid is sourced from PubChem (CID 13400034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).