2-[4-(oxiran-2-ylmethyl)phenyl]oxetane

C12H14O2 — CID 129309630

IUPAC2-[4-(oxiran-2-ylmethyl)phenyl]oxetane
SMILESc1cc(C2CCO2)ccc1CC1CO1
InChIInChI=1S/C12H14O2/c1-3-10(12-5-6-13-12)4-2-9(1)7-11-8-14-11/h1-4,11-12H,5-8H2
InChIKeyJXSMATLSOWYDOF-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.09
Rot. Bonds3

About 2-[4-(oxiran-2-ylmethyl)phenyl]oxetane

2-[4-(oxiran-2-ylmethyl)phenyl]oxetane (PubChem CID 129309630) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-[4-(oxiran-2-ylmethyl)phenyl]oxetane.

Molecular Properties

Compound Name2-[4-(oxiran-2-ylmethyl)phenyl]oxetane
PubChem CID129309630
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-[4-(oxiran-2-ylmethyl)phenyl]oxetane
SMILESc1cc(C2CCO2)ccc1CC1CO1
InChIInChI=1S/C12H14O2/c1-3-10(12-5-6-13-12)4-2-9(1)7-11-8-14-11/h1-4,11-12H,5-8H2
InChIKeyJXSMATLSOWYDOF-UHFFFAOYSA-N
XLogP2.09
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxiran-2-ylmethyl)phenyl]oxetane?
The IUPAC name of 2-[4-(oxiran-2-ylmethyl)phenyl]oxetane (CID 129309630) is 2-[4-(oxiran-2-ylmethyl)phenyl]oxetane.
What is the SMILES notation for 2-[4-(oxiran-2-ylmethyl)phenyl]oxetane?
The canonical SMILES for 2-[4-(oxiran-2-ylmethyl)phenyl]oxetane is c1cc(C2CCO2)ccc1CC1CO1.
What is the InChIKey of 2-[4-(oxiran-2-ylmethyl)phenyl]oxetane?
The InChIKey is JXSMATLSOWYDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-10(12-5-6-13-12)4-2-9(1)7-11-8-14-11/h1-4,11-12H,5-8H2.
What are the key properties of 2-[4-(oxiran-2-ylmethyl)phenyl]oxetane?
2-[4-(oxiran-2-ylmethyl)phenyl]oxetane has a molecular weight of 190.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxiran-2-ylmethyl)phenyl]oxetane is sourced from PubChem (CID 129309630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).