3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid

C7H8N2O3 — CID 69335889

IUPAC3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)c1ncc[nH]1
InChIInChI=1S/C7H8N2O3/c1-4(7(11)12)5(10)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,11,12)
InChIKeyPXTVBWYQMLTTTL-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.31
Rot. Bonds3

About 3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid

3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 69335889) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid
PubChem CID69335889
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)c1ncc[nH]1
InChIInChI=1S/C7H8N2O3/c1-4(7(11)12)5(10)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,11,12)
InChIKeyPXTVBWYQMLTTTL-UHFFFAOYSA-N
XLogP0.31
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid (CID 69335889) is 3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)c1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is PXTVBWYQMLTTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-4(7(11)12)5(10)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,11,12).
What are the key properties of 3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid?
3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 168.15 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 69335889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).