ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate

C8H9N3O2 — CID 177179793

IUPACethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccn12
InChIInChI=1S/C8H9N3O2/c1-2-13-7(12)6-5-10-8-9-3-4-11(6)8/h3-5H,2H2,1H3,(H,9,10)
InChIKeyMANIJGKEYZULNG-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.84
Rot. Bonds2

About ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate

ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate (PubChem CID 177179793) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate
PubChem CID177179793
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Nameethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccn12
InChIInChI=1S/C8H9N3O2/c1-2-13-7(12)6-5-10-8-9-3-4-11(6)8/h3-5H,2H2,1H3,(H,9,10)
InChIKeyMANIJGKEYZULNG-UHFFFAOYSA-N
XLogP0.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-fluoroimidazo[1,2-a]pyridine-3-carboxylate
CID 67259301
ethyl 8-ethoxyimidazo[1,2-a]pyridine-3-carboxylate
CID 90090238
ethyl 7-pyrrolidin-1-ylimidazo[1,2-a]pyridine-3-carboxylate
CID 145001485
3-ethoxycarbonylimidazo[1,2-a]pyridine-8-carboxylic acid
CID 59588419
ethyl 8-tert-butylimidazo[1,2-a]pyridine-3-carboxylate
CID 166563440
ethyl 6-iodoimidazo[1,2-a]pyridine-3-carboxylate
CID 69203579
ethyl 8-chloroimidazo[1,2-a]pyridine-3-carboxylate;sulfuric acid
CID 91757252
ethyl 8-oxo-7H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 76849789
ethyl 7-morpholin-4-ylimidazo[1,2-a]pyridine-3-carboxylate;methanol
CID 178051371
ethyl 3-(ethoxymethyl)-2-methylimidazole-4-carboxylate
CID 134840870
ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 7454231
ethyl 7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxylate
CID 130229964

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate?
The IUPAC name of ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate (CID 177179793) is ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate.
What is the SMILES notation for ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate?
The canonical SMILES for ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate is CCOC(=O)c1cnc2[nH]ccn12.
What is the InChIKey of ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate?
The InChIKey is MANIJGKEYZULNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-13-7(12)6-5-10-8-9-3-4-11(6)8/h3-5H,2H2,1H3,(H,9,10).
What are the key properties of ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate?
ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate has a molecular weight of 179.18 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-imidazo[1,2-a]imidazole-5-carboxylate is sourced from PubChem (CID 177179793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).