4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole

C10H15ClN2O — CID 130482826

IUPAC4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole
SMILESClCc1cn(CC2CCCOC2)cn1
InChIInChI=1S/C10H15ClN2O/c11-4-10-6-13(8-12-10)5-9-2-1-3-14-7-9/h6,8-9H,1-5,7H2
InChIKeyLITGPCMGAONAMP-UHFFFAOYSA-N
MW214.70 g/mol
LogP2.05
Rot. Bonds3

About 4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole

4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole (PubChem CID 130482826) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole
PubChem CID130482826
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole
SMILESClCc1cn(CC2CCCOC2)cn1
InChIInChI=1S/C10H15ClN2O/c11-4-10-6-13(8-12-10)5-9-2-1-3-14-7-9/h6,8-9H,1-5,7H2
InChIKeyLITGPCMGAONAMP-UHFFFAOYSA-N
XLogP2.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 52.05
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-(oxan-3-ylmethyl)imidazole?
The IUPAC name of 4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole (CID 130482826) is 4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole.
What is the SMILES notation for 4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole?
The canonical SMILES for 4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole is ClCc1cn(CC2CCCOC2)cn1.
What is the InChIKey of 4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole?
The InChIKey is LITGPCMGAONAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O/c11-4-10-6-13(8-12-10)5-9-2-1-3-14-7-9/h6,8-9H,1-5,7H2.
What are the key properties of 4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole?
4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole has a molecular weight of 214.70 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(oxan-3-ylmethyl)imidazole is sourced from PubChem (CID 130482826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).