2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid

C14H15N3O3 — CID 102657862

IUPAC2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2cnnc3ccccc23)C1
InChIInChI=1S/C14H15N3O3/c1-14(20-7-13(18)19)8-17(9-14)12-6-15-16-11-5-3-2-4-10(11)12/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyXOQIMLJYFQSTIU-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.31
Rot. Bonds4

About 2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid

2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid (PubChem CID 102657862) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid
PubChem CID102657862
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2cnnc3ccccc23)C1
InChIInChI=1S/C14H15N3O3/c1-14(20-7-13(18)19)8-17(9-14)12-6-15-16-11-5-3-2-4-10(11)12/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyXOQIMLJYFQSTIU-UHFFFAOYSA-N
XLogP1.31
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid?
The IUPAC name of 2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid (CID 102657862) is 2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid.
What is the SMILES notation for 2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid?
The canonical SMILES for 2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid is CC1(OCC(=O)O)CN(c2cnnc3ccccc23)C1.
What is the InChIKey of 2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid?
The InChIKey is XOQIMLJYFQSTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-14(20-7-13(18)19)8-17(9-14)12-6-15-16-11-5-3-2-4-10(11)12/h2-6H,7-9H2,1H3,(H,18,19).
What are the key properties of 2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid?
2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid has a molecular weight of 273.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cinnolin-4-yl-3-methylazetidin-3-yl)oxyacetic acid is sourced from PubChem (CID 102657862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).