2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine

C13H15Cl2NO2 — CID 54113833

IUPAC2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine
SMILESCON=CC(C)(C)C1(c2ccc(Cl)cc2Cl)CO1
InChIInChI=1S/C13H15Cl2NO2/c1-12(2,7-16-17-3)13(8-18-13)10-5-4-9(14)6-11(10)15/h4-7H,8H2,1-3H3
InChIKeyNIYHDQYKTWHAJI-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.88
Rot. Bonds4

About 2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine

2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine (PubChem CID 54113833) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine
PubChem CID54113833
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine
SMILESCON=CC(C)(C)C1(c2ccc(Cl)cc2Cl)CO1
InChIInChI=1S/C13H15Cl2NO2/c1-12(2,7-16-17-3)13(8-18-13)10-5-4-9(14)6-11(10)15/h4-7H,8H2,1-3H3
InChIKeyNIYHDQYKTWHAJI-UHFFFAOYSA-N
XLogP3.88
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine (CID 54113833) is 2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine is CON=CC(C)(C)C1(c2ccc(Cl)cc2Cl)CO1.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine?
The InChIKey is NIYHDQYKTWHAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-12(2,7-16-17-3)13(8-18-13)10-5-4-9(14)6-11(10)15/h4-7H,8H2,1-3H3.
What are the key properties of 2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine?
2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine has a molecular weight of 288.17 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)oxiran-2-yl]-N-methoxy-2-methylpropan-1-imine is sourced from PubChem (CID 54113833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).