ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate

C9H12N2O3 — CID 110461523

IUPACethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)n1ccnc1CC
InChIInChI=1S/C9H12N2O3/c1-3-7-10-5-6-11(7)8(12)9(13)14-4-2/h5-6H,3-4H2,1-2H3
InChIKeyBHWPJEOUSRMFCG-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.65
Rot. Bonds2

About ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate

ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate (PubChem CID 110461523) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate
PubChem CID110461523
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)n1ccnc1CC
InChIInChI=1S/C9H12N2O3/c1-3-7-10-5-6-11(7)8(12)9(13)14-4-2/h5-6H,3-4H2,1-2H3
InChIKeyBHWPJEOUSRMFCG-UHFFFAOYSA-N
XLogP0.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylimidazol-1-yl)propan-1-one
CID 110459273
4-amino-1-(2-ethylimidazol-1-yl)butan-1-one
CID 110460746
butyl 2-ethylimidazole-1-carboxylate
CID 154015301
2-ethyl-N,N-dimethylimidazole-1-carboxamide
CID 110459897
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
(4-aminophenyl)-(2-ethylimidazol-1-yl)methanone
CID 110462577
3,3-bis(2-ethylimidazol-1-yl)prop-2-enal
CID 170945897
diethyl imidazole-1,2-dicarboxylate
CID 23185165
(2-ethylimidazol-1-yl)-(4-hydroxyphenyl)methanone
CID 110462638
3-(dimethylamino)-1-(2-ethylimidazol-1-yl)prop-2-en-1-one
CID 91609841
ethyl 2-propan-2-ylimidazole-1-carboxylate
CID 15557002
(2-ethylimidazol-1-yl)-(2-methoxyphenyl)methanone
CID 110463081

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate (CID 110461523) is ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate is CCOC(=O)C(=O)n1ccnc1CC.
What is the InChIKey of ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate?
The InChIKey is BHWPJEOUSRMFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-7-10-5-6-11(7)8(12)9(13)14-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate?
ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate has a molecular weight of 196.21 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate is sourced from PubChem (CID 110461523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).