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

C7H8N2O3 — CID 22925139

IUPACmethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ncc[nH]1
InChIInChI=1S/C7H8N2O3/c1-12-6(11)4-5(10)7-8-2-3-9-7/h2-3H,4H2,1H3,(H,8,9)
InChIKeyKGDXQLFVJILZOM-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.16
Rot. Bonds3

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

methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate (PubChem CID 22925139) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate
PubChem CID22925139
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Namemethyl 3-(1H-imidazol-2-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ncc[nH]1
InChIInChI=1S/C7H8N2O3/c1-12-6(11)4-5(10)7-8-2-3-9-7/h2-3H,4H2,1H3,(H,8,9)
InChIKeyKGDXQLFVJILZOM-UHFFFAOYSA-N
XLogP0.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.16
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 methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate (CID 22925139) is methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate is COC(=O)CC(=O)c1ncc[nH]1.
What is the InChIKey of methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The InChIKey is KGDXQLFVJILZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-12-6(11)4-5(10)7-8-2-3-9-7/h2-3H,4H2,1H3,(H,8,9).
What are the key properties of methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate has a molecular weight of 168.15 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 22925139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).