ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate

C9H12N2O3 — CID 70557338

IUPACethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCc1cnc[nH]1
InChIInChI=1S/C9H12N2O3/c1-2-14-9(13)8(12)4-3-7-5-10-6-11-7/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyWZAJVAHIAVIODQ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.47
Rot. Bonds5

About ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate

ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate (PubChem CID 70557338) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate
PubChem CID70557338
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCc1cnc[nH]1
InChIInChI=1S/C9H12N2O3/c1-2-14-9(13)8(12)4-3-7-5-10-6-11-7/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyWZAJVAHIAVIODQ-UHFFFAOYSA-N
XLogP0.47
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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octyl 3-(1H-imidazol-5-yl)propanoate
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[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
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ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
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ethyl 2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]acetate
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ethyl 3-(1H-imidazol-5-ylmethylamino)propanoate
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ethyl 5-amino-2-ethyl-1-[2-(1H-imidazol-5-yl)ethyl]imidazole-4-carboxylate
CID 65232235
ethyl 1-[3-(1H-imidazol-5-yl)propanoyl]piperidine-3-carboxylate
CID 110697880
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
ethyl 2-(1H-imidazol-5-ylmethylamino)propanoate
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1-(2-ethylazetidin-1-yl)-3-(1H-imidazol-5-yl)propan-1-one
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CID 170211337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate?
The IUPAC name of ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate (CID 70557338) is ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate.
What is the SMILES notation for ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate?
The canonical SMILES for ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate is CCOC(=O)C(=O)CCc1cnc[nH]1.
What is the InChIKey of ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate?
The InChIKey is WZAJVAHIAVIODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-14-9(13)8(12)4-3-7-5-10-6-11-7/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate?
ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate has a molecular weight of 196.21 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate is sourced from PubChem (CID 70557338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).