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

C12H13NO2 — CID 164659394

IUPAC4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid
SMILESC=C1CN(c2cc(C)ccc2C(=O)O)C1
InChIInChI=1S/C12H13NO2/c1-8-3-4-10(12(14)15)11(5-8)13-6-9(2)7-13/h3-5H,2,6-7H2,1H3,(H,14,15)
InChIKeyDJIYJTRTNRFYFS-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.07
Rot. Bonds2

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

4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid (PubChem CID 164659394) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid
PubChem CID164659394
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid
SMILESC=C1CN(c2cc(C)ccc2C(=O)O)C1
InChIInChI=1S/C12H13NO2/c1-8-3-4-10(12(14)15)11(5-8)13-6-9(2)7-13/h3-5H,2,6-7H2,1H3,(H,14,15)
InChIKeyDJIYJTRTNRFYFS-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid?
The IUPAC name of 4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid (CID 164659394) is 4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid.
What is the SMILES notation for 4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid?
The canonical SMILES for 4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid is C=C1CN(c2cc(C)ccc2C(=O)O)C1.
What is the InChIKey of 4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid?
The InChIKey is DJIYJTRTNRFYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8-3-4-10(12(14)15)11(5-8)13-6-9(2)7-13/h3-5H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid?
4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid is sourced from PubChem (CID 164659394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).