2-butyl-3-(chloromethyl)oxirane

C7H13ClO — CID 15212713

IUPAC2-butyl-3-(chloromethyl)oxirane
SMILESCCCCC1OC1CCl
InChIInChI=1S/C7H13ClO/c1-2-3-4-6-7(5-8)9-6/h6-7H,2-5H2,1H3
InChIKeyMMJGNKUFFPODNG-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.18
Rot. Bonds4

About 2-butyl-3-(chloromethyl)oxirane

2-butyl-3-(chloromethyl)oxirane (PubChem CID 15212713) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 2-butyl-3-(chloromethyl)oxirane.

Molecular Properties

Compound Name2-butyl-3-(chloromethyl)oxirane
PubChem CID15212713
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name2-butyl-3-(chloromethyl)oxirane
SMILESCCCCC1OC1CCl
InChIInChI=1S/C7H13ClO/c1-2-3-4-6-7(5-8)9-6/h6-7H,2-5H2,1H3
InChIKeyMMJGNKUFFPODNG-UHFFFAOYSA-N
XLogP2.18
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.18
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-butyl-3-(chloromethyl)oxirane?
The IUPAC name of 2-butyl-3-(chloromethyl)oxirane (CID 15212713) is 2-butyl-3-(chloromethyl)oxirane.
What is the SMILES notation for 2-butyl-3-(chloromethyl)oxirane?
The canonical SMILES for 2-butyl-3-(chloromethyl)oxirane is CCCCC1OC1CCl.
What is the InChIKey of 2-butyl-3-(chloromethyl)oxirane?
The InChIKey is MMJGNKUFFPODNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-2-3-4-6-7(5-8)9-6/h6-7H,2-5H2,1H3.
What are the key properties of 2-butyl-3-(chloromethyl)oxirane?
2-butyl-3-(chloromethyl)oxirane has a molecular weight of 148.63 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(chloromethyl)oxirane is sourced from PubChem (CID 15212713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).