1-(chloromethyl)-4,5-dihydroimidazole

C4H7ClN2 — CID 55262341

IUPAC1-(chloromethyl)-4,5-dihydroimidazole
SMILESClCN1C=NCC1
InChIInChI=1S/C4H7ClN2/c5-3-7-2-1-6-4-7/h4H,1-3H2
InChIKeyPQXJLNZKYVDEPU-UHFFFAOYSA-N
MW118.57 g/mol
LogP0.53
Rot. Bonds1

About 1-(chloromethyl)-4,5-dihydroimidazole

1-(chloromethyl)-4,5-dihydroimidazole (PubChem CID 55262341) has the molecular formula C4H7ClN2 and a molecular weight of 118.57 g/mol. Its IUPAC name is 1-(chloromethyl)-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-(chloromethyl)-4,5-dihydroimidazole
PubChem CID55262341
Molecular FormulaC4H7ClN2
Molecular Weight118.57 g/mol
Exact Mass118.03
IUPAC Name1-(chloromethyl)-4,5-dihydroimidazole
SMILESClCN1C=NCC1
InChIInChI=1S/C4H7ClN2/c5-3-7-2-1-6-4-7/h4H,1-3H2
InChIKeyPQXJLNZKYVDEPU-UHFFFAOYSA-N
XLogP0.53
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.57
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-1,3-dimethylimidazolinium
CID 4176750
2-Imidazolinecarbonitrile
CID 19933486
Chlormethylimidazolinhydrochlorid
CID 55262340
1-Methylidene-4,5-dihydroimidazol-1-ium
CID 91425446
4-Chloro-1-(fluoromethyl)-4,5-dihydroimidazole
CID 173379116
1-(Dichloromethyl)-4,5-dihydroimidazole
CID 91567104
1,1-Dimethyl-4,5-dihydroimidazol-1-ium chloride
CID 22053582
1,3-Dimethyl-4,5-dihydroimidazol-1-ium chloride
CID 67079324
1-(2-Chloroethyl)-4,5-dihydroimidazole
CID 70403494
2-Chloro-1-methyl-4,5-dihydroimidazole
CID 89171188
4-Chloro-1-methyl-4,5-dihydroimidazole
CID 123263499
5-Chloro-1-methyl-4,5-dihydroimidazole
CID 123739237

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4,5-dihydroimidazole?
The IUPAC name of 1-(chloromethyl)-4,5-dihydroimidazole (CID 55262341) is 1-(chloromethyl)-4,5-dihydroimidazole.
What is the SMILES notation for 1-(chloromethyl)-4,5-dihydroimidazole?
The canonical SMILES for 1-(chloromethyl)-4,5-dihydroimidazole is ClCN1C=NCC1.
What is the InChIKey of 1-(chloromethyl)-4,5-dihydroimidazole?
The InChIKey is PQXJLNZKYVDEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN2/c5-3-7-2-1-6-4-7/h4H,1-3H2.
What are the key properties of 1-(chloromethyl)-4,5-dihydroimidazole?
1-(chloromethyl)-4,5-dihydroimidazole has a molecular weight of 118.57 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4,5-dihydroimidazole is sourced from PubChem (CID 55262341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).