3-(2-chloro-5-ethylphenyl)oxetane;ethane

C13H19ClO — CID 177016871

IUPAC3-(2-chloro-5-ethylphenyl)oxetane;ethane
SMILESCC.CCc1ccc(Cl)c(C2COC2)c1
InChIInChI=1S/C11H13ClO.C2H6/c1-2-8-3-4-11(12)10(5-8)9-6-13-7-9;1-2/h3-5,9H,2,6-7H2,1H3;1-2H3
InChIKeyVIBMWCGBUKZALH-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.04
Rot. Bonds2

About 3-(2-chloro-5-ethylphenyl)oxetane;ethane

3-(2-chloro-5-ethylphenyl)oxetane;ethane (PubChem CID 177016871) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 3-(2-chloro-5-ethylphenyl)oxetane;ethane.

Molecular Properties

Compound Name3-(2-chloro-5-ethylphenyl)oxetane;ethane
PubChem CID177016871
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name3-(2-chloro-5-ethylphenyl)oxetane;ethane
SMILESCC.CCc1ccc(Cl)c(C2COC2)c1
InChIInChI=1S/C11H13ClO.C2H6/c1-2-8-3-4-11(12)10(5-8)9-6-13-7-9;1-2/h3-5,9H,2,6-7H2,1H3;1-2H3
InChIKeyVIBMWCGBUKZALH-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-ethylphenyl)oxetane;ethane?
The IUPAC name of 3-(2-chloro-5-ethylphenyl)oxetane;ethane (CID 177016871) is 3-(2-chloro-5-ethylphenyl)oxetane;ethane.
What is the SMILES notation for 3-(2-chloro-5-ethylphenyl)oxetane;ethane?
The canonical SMILES for 3-(2-chloro-5-ethylphenyl)oxetane;ethane is CC.CCc1ccc(Cl)c(C2COC2)c1.
What is the InChIKey of 3-(2-chloro-5-ethylphenyl)oxetane;ethane?
The InChIKey is VIBMWCGBUKZALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO.C2H6/c1-2-8-3-4-11(12)10(5-8)9-6-13-7-9;1-2/h3-5,9H,2,6-7H2,1H3;1-2H3.
What are the key properties of 3-(2-chloro-5-ethylphenyl)oxetane;ethane?
3-(2-chloro-5-ethylphenyl)oxetane;ethane has a molecular weight of 226.75 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-ethylphenyl)oxetane;ethane is sourced from PubChem (CID 177016871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).