2-(chloromethyl)-1-methylimidazole

C5H7ClN2 — CID 736536

IUPAC2-(chloromethyl)-1-methylimidazole
SMILESCn1ccnc1CCl
InChIInChI=1S/C5H7ClN2/c1-8-3-2-7-5(8)4-6/h2-3H,4H2,1H3
InChIKeyVYEGAEUUQMJXTM-UHFFFAOYSA-N
MW130.58 g/mol
LogP1.16
Rot. Bonds1

About 2-(chloromethyl)-1-methylimidazole

2-(chloromethyl)-1-methylimidazole (PubChem CID 736536) has the molecular formula C5H7ClN2 and a molecular weight of 130.58 g/mol. Its IUPAC name is 2-(chloromethyl)-1-methylimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-methylimidazole
PubChem CID736536
Molecular FormulaC5H7ClN2
Molecular Weight130.58 g/mol
Exact Mass130.03
IUPAC Name2-(chloromethyl)-1-methylimidazole
SMILESCn1ccnc1CCl
InChIInChI=1S/C5H7ClN2/c1-8-3-2-7-5(8)4-6/h2-3H,4H2,1H3
InChIKeyVYEGAEUUQMJXTM-UHFFFAOYSA-N
XLogP1.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.58
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(chloromethyl)-1-methylimidazole?
The IUPAC name of 2-(chloromethyl)-1-methylimidazole (CID 736536) is 2-(chloromethyl)-1-methylimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-methylimidazole?
The canonical SMILES for 2-(chloromethyl)-1-methylimidazole is Cn1ccnc1CCl.
What is the InChIKey of 2-(chloromethyl)-1-methylimidazole?
The InChIKey is VYEGAEUUQMJXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2/c1-8-3-2-7-5(8)4-6/h2-3H,4H2,1H3.
What are the key properties of 2-(chloromethyl)-1-methylimidazole?
2-(chloromethyl)-1-methylimidazole has a molecular weight of 130.58 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-methylimidazole is sourced from PubChem (CID 736536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).