4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid

C12H14ClNO2 — CID 79687235

IUPAC4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid
SMILESCCC1CN(c2cc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C12H14ClNO2/c1-2-8-6-14(7-8)11-5-9(13)3-4-10(11)12(15)16/h3-5,8H,2,6-7H2,1H3,(H,15,16)
InChIKeyIBMPIKRHMFJGGR-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.88
Rot. Bonds3

About 4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid

4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid (PubChem CID 79687235) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid
PubChem CID79687235
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid
SMILESCCC1CN(c2cc(Cl)ccc2C(=O)O)C1
InChIInChI=1S/C12H14ClNO2/c1-2-8-6-14(7-8)11-5-9(13)3-4-10(11)12(15)16/h3-5,8H,2,6-7H2,1H3,(H,15,16)
InChIKeyIBMPIKRHMFJGGR-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid (CID 79687235) is 4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid is CCC1CN(c2cc(Cl)ccc2C(=O)O)C1.
What is the InChIKey of 4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid?
The InChIKey is IBMPIKRHMFJGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-2-8-6-14(7-8)11-5-9(13)3-4-10(11)12(15)16/h3-5,8H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid?
4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79687235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).