2-butyl-2-(2,4-dichlorophenyl)oxirane

C12H14Cl2O — CID 11118288

IUPAC2-butyl-2-(2,4-dichlorophenyl)oxirane
SMILESCCCCC1(c2ccc(Cl)cc2Cl)CO1
InChIInChI=1S/C12H14Cl2O/c1-2-3-6-12(8-15-12)10-5-4-9(13)7-11(10)14/h4-5,7H,2-3,6,8H2,1H3
InChIKeySBPUYQOPWLYDBB-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.41
Rot. Bonds4

About 2-butyl-2-(2,4-dichlorophenyl)oxirane

2-butyl-2-(2,4-dichlorophenyl)oxirane (PubChem CID 11118288) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 2-butyl-2-(2,4-dichlorophenyl)oxirane.

Molecular Properties

Compound Name2-butyl-2-(2,4-dichlorophenyl)oxirane
PubChem CID11118288
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name2-butyl-2-(2,4-dichlorophenyl)oxirane
SMILESCCCCC1(c2ccc(Cl)cc2Cl)CO1
InChIInChI=1S/C12H14Cl2O/c1-2-3-6-12(8-15-12)10-5-4-9(13)7-11(10)14/h4-5,7H,2-3,6,8H2,1H3
InChIKeySBPUYQOPWLYDBB-UHFFFAOYSA-N
XLogP4.41
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butyl-2-(2,4-dichlorophenyl)oxirane?
The IUPAC name of 2-butyl-2-(2,4-dichlorophenyl)oxirane (CID 11118288) is 2-butyl-2-(2,4-dichlorophenyl)oxirane.
What is the SMILES notation for 2-butyl-2-(2,4-dichlorophenyl)oxirane?
The canonical SMILES for 2-butyl-2-(2,4-dichlorophenyl)oxirane is CCCCC1(c2ccc(Cl)cc2Cl)CO1.
What is the InChIKey of 2-butyl-2-(2,4-dichlorophenyl)oxirane?
The InChIKey is SBPUYQOPWLYDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-2-3-6-12(8-15-12)10-5-4-9(13)7-11(10)14/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 2-butyl-2-(2,4-dichlorophenyl)oxirane?
2-butyl-2-(2,4-dichlorophenyl)oxirane has a molecular weight of 245.15 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(2,4-dichlorophenyl)oxirane is sourced from PubChem (CID 11118288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).