ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate

C8H10N2O3 — CID 22925186

IUPACethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ncc[nH]1
InChIInChI=1S/C8H10N2O3/c1-2-13-7(12)5-6(11)8-9-3-4-10-8/h3-4H,2,5H2,1H3,(H,9,10)
InChIKeyYTOXNDDKYCZTJL-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.55
Rot. Bonds4

About ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate

ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate (PubChem CID 22925186) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate
PubChem CID22925186
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Nameethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ncc[nH]1
InChIInChI=1S/C8H10N2O3/c1-2-13-7(12)5-6(11)8-9-3-4-10-8/h3-4H,2,5H2,1H3,(H,9,10)
InChIKeyYTOXNDDKYCZTJL-UHFFFAOYSA-N
XLogP0.55
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate (CID 22925186) is ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ncc[nH]1.
What is the InChIKey of ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The InChIKey is YTOXNDDKYCZTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-2-13-7(12)5-6(11)8-9-3-4-10-8/h3-4H,2,5H2,1H3,(H,9,10).
What are the key properties of ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate has a molecular weight of 182.18 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 22925186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).