ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate

C13H16ClN3O3 — CID 162517419

IUPACethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate
SMILESCCOC(=O)c1cnc2n(CC3CCO3)c(CCl)cn12
InChIInChI=1S/C13H16ClN3O3/c1-2-19-12(18)11-6-15-13-16(8-10-3-4-20-10)9(5-14)7-17(11)13/h6-7,10H,2-5,8H2,1H3
InChIKeyOJTMCOBVSGRRAI-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.84
Rot. Bonds5

About ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate

ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate (PubChem CID 162517419) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate
PubChem CID162517419
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Nameethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate
SMILESCCOC(=O)c1cnc2n(CC3CCO3)c(CCl)cn12
InChIInChI=1S/C13H16ClN3O3/c1-2-19-12(18)11-6-15-13-16(8-10-3-4-20-10)9(5-14)7-17(11)13/h6-7,10H,2-5,8H2,1H3
InChIKeyOJTMCOBVSGRRAI-UHFFFAOYSA-N
XLogP1.84
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(chloromethyl)-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 162517410
1-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-5-carboxylic acid
CID 175848590
ethyl 6-[carbonochloridoyl-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]amino]-7-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 163220181
ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate
CID 166074623
ethyl 6-iodoimidazo[1,2-a]pyridine-3-carboxylate
CID 69203579
chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175836767
5-(chloromethyl)-2-methylsulfonyl-1-[[(2S)-oxolan-2-yl]methyl]imidazole
CID 94133723
ethyl 3-(ethoxymethyl)-2-methylimidazole-4-carboxylate
CID 134840870
ethyl 5-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]triazole-4-carboxylate
CID 103109155
ethyl 5-(2-methylpropyl)-1-(oxan-2-ylmethyl)pyrazole-3-carboxylate
CID 167774944
ethyl 5-(chloromethyl)-1,2-oxazole-4-carboxylate
CID 75487595
ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate
CID 177179793

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate?
The IUPAC name of ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate (CID 162517419) is ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate.
What is the SMILES notation for ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate?
The canonical SMILES for ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate is CCOC(=O)c1cnc2n(CC3CCO3)c(CCl)cn12.
What is the InChIKey of ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate?
The InChIKey is OJTMCOBVSGRRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-2-19-12(18)11-6-15-13-16(8-10-3-4-20-10)9(5-14)7-17(11)13/h6-7,10H,2-5,8H2,1H3.
What are the key properties of ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate?
ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate has a molecular weight of 297.74 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(chloromethyl)-7-(oxetan-2-ylmethyl)imidazo[1,2-a]imidazole-3-carboxylate is sourced from PubChem (CID 162517419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).