2-(1-chloroethyl)-2-methyloxirane

C5H9ClO — CID 15212719

IUPAC2-(1-chloroethyl)-2-methyloxirane
SMILESCC(Cl)C1(C)CO1
InChIInChI=1S/C5H9ClO/c1-4(6)5(2)3-7-5/h4H,3H2,1-2H3
InChIKeyATBNEXDOKQDWSZ-UHFFFAOYSA-N
MW120.58 g/mol
LogP1.40
Rot. Bonds1

About 2-(1-chloroethyl)-2-methyloxirane

2-(1-chloroethyl)-2-methyloxirane (PubChem CID 15212719) has the molecular formula C5H9ClO and a molecular weight of 120.58 g/mol. Its IUPAC name is 2-(1-chloroethyl)-2-methyloxirane.

Molecular Properties

Compound Name2-(1-chloroethyl)-2-methyloxirane
PubChem CID15212719
Molecular FormulaC5H9ClO
Molecular Weight120.58 g/mol
Exact Mass120.03
IUPAC Name2-(1-chloroethyl)-2-methyloxirane
SMILESCC(Cl)C1(C)CO1
InChIInChI=1S/C5H9ClO/c1-4(6)5(2)3-7-5/h4H,3H2,1-2H3
InChIKeyATBNEXDOKQDWSZ-UHFFFAOYSA-N
XLogP1.40
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-2-methyloxirane?
The IUPAC name of 2-(1-chloroethyl)-2-methyloxirane (CID 15212719) is 2-(1-chloroethyl)-2-methyloxirane.
What is the SMILES notation for 2-(1-chloroethyl)-2-methyloxirane?
The canonical SMILES for 2-(1-chloroethyl)-2-methyloxirane is CC(Cl)C1(C)CO1.
What is the InChIKey of 2-(1-chloroethyl)-2-methyloxirane?
The InChIKey is ATBNEXDOKQDWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO/c1-4(6)5(2)3-7-5/h4H,3H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-2-methyloxirane?
2-(1-chloroethyl)-2-methyloxirane has a molecular weight of 120.58 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-2-methyloxirane is sourced from PubChem (CID 15212719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).