4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole

C11H17ClN2O — CID 130482376

IUPAC4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole
SMILESCC1(C)CC(n2cnc(CCl)c2)CCO1
InChIInChI=1S/C11H17ClN2O/c1-11(2)5-10(3-4-15-11)14-7-9(6-12)13-8-14/h7-8,10H,3-6H2,1-2H3
InChIKeyGOHXNESHDITPEU-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.75
Rot. Bonds2

About 4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole

4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole (PubChem CID 130482376) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole
PubChem CID130482376
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole
SMILESCC1(C)CC(n2cnc(CCl)c2)CCO1
InChIInChI=1S/C11H17ClN2O/c1-11(2)5-10(3-4-15-11)14-7-9(6-12)13-8-14/h7-8,10H,3-6H2,1-2H3
InChIKeyGOHXNESHDITPEU-UHFFFAOYSA-N
XLogP2.75
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole?
The IUPAC name of 4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole (CID 130482376) is 4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole is CC1(C)CC(n2cnc(CCl)c2)CCO1.
What is the InChIKey of 4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole?
The InChIKey is GOHXNESHDITPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-11(2)5-10(3-4-15-11)14-7-9(6-12)13-8-14/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole?
4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole has a molecular weight of 228.72 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,2-dimethyloxan-4-yl)imidazole is sourced from PubChem (CID 130482376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).