4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole

C10H15ClN2O — CID 126985102

IUPAC4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole
SMILESCn1cnc(C2OCCCC2CCl)c1
InChIInChI=1S/C10H15ClN2O/c1-13-6-9(12-7-13)10-8(5-11)3-2-4-14-10/h6-8,10H,2-5H2,1H3
InChIKeyMKRWXIDYVWPAMR-UHFFFAOYSA-N
MW214.70 g/mol
LogP2.13
Rot. Bonds2

About 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole

4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole (PubChem CID 126985102) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole.

Molecular Properties

Compound Name4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole
PubChem CID126985102
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole
SMILESCn1cnc(C2OCCCC2CCl)c1
InChIInChI=1S/C10H15ClN2O/c1-13-6-9(12-7-13)10-8(5-11)3-2-4-14-10/h6-8,10H,2-5H2,1H3
InChIKeyMKRWXIDYVWPAMR-UHFFFAOYSA-N
XLogP2.13
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole?
The IUPAC name of 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole (CID 126985102) is 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole.
What is the SMILES notation for 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole?
The canonical SMILES for 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole is Cn1cnc(C2OCCCC2CCl)c1.
What is the InChIKey of 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole?
The InChIKey is MKRWXIDYVWPAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O/c1-13-6-9(12-7-13)10-8(5-11)3-2-4-14-10/h6-8,10H,2-5H2,1H3.
What are the key properties of 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole?
4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole has a molecular weight of 214.70 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)oxan-2-yl]-1-methylimidazole is sourced from PubChem (CID 126985102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).