2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid

C12H12ClNO4 — CID 61379377

IUPAC2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OCC(=O)N1CCC1
InChIInChI=1S/C12H12ClNO4/c13-8-2-3-10(9(6-8)12(16)17)18-7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyPMTXMVUWOABRDT-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.65
Rot. Bonds4

About 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid

2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid (PubChem CID 61379377) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
PubChem CID61379377
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OCC(=O)N1CCC1
InChIInChI=1S/C12H12ClNO4/c13-8-2-3-10(9(6-8)12(16)17)18-7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyPMTXMVUWOABRDT-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid
CID 61379862
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
5-iodo-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45306729
5-amino-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 43379980
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 60676619
5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
CID 106500805
1-(azepan-1-yl)-2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]ethanone
CID 63364408
1-(azepan-1-yl)-2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]ethanone
CID 78933520
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 60676595

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid?
The IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid (CID 61379377) is 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid?
The canonical SMILES for 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1OCC(=O)N1CCC1.
What is the InChIKey of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid?
The InChIKey is PMTXMVUWOABRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-8-2-3-10(9(6-8)12(16)17)18-7-11(15)14-4-1-5-14/h2-3,6H,1,4-5,7H2,(H,16,17).
What are the key properties of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid?
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid has a molecular weight of 269.68 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid is sourced from PubChem (CID 61379377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).