2-(3-methylimidazol-4-yl)-2-oxoacetic acid

C6H6N2O3 — CID 82416720

IUPAC2-(3-methylimidazol-4-yl)-2-oxoacetic acid
SMILESCn1cncc1C(=O)C(=O)O
InChIInChI=1S/C6H6N2O3/c1-8-3-7-2-4(8)5(9)6(10)11/h2-3H,1H3,(H,10,11)
InChIKeyVMMOOJKNMJQLEU-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.31
Rot. Bonds2

About 2-(3-methylimidazol-4-yl)-2-oxoacetic acid

2-(3-methylimidazol-4-yl)-2-oxoacetic acid (PubChem CID 82416720) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-methylimidazol-4-yl)-2-oxoacetic acid
PubChem CID82416720
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name2-(3-methylimidazol-4-yl)-2-oxoacetic acid
SMILESCn1cncc1C(=O)C(=O)O
InChIInChI=1S/C6H6N2O3/c1-8-3-7-2-4(8)5(9)6(10)11/h2-3H,1H3,(H,10,11)
InChIKeyVMMOOJKNMJQLEU-UHFFFAOYSA-N
XLogP-0.31
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(3-methylimidazol-4-yl)-2-oxoacetic acid (CID 82416720) is 2-(3-methylimidazol-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-methylimidazol-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-methylimidazol-4-yl)-2-oxoacetic acid is Cn1cncc1C(=O)C(=O)O.
What is the InChIKey of 2-(3-methylimidazol-4-yl)-2-oxoacetic acid?
The InChIKey is VMMOOJKNMJQLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-8-3-7-2-4(8)5(9)6(10)11/h2-3H,1H3,(H,10,11).
What are the key properties of 2-(3-methylimidazol-4-yl)-2-oxoacetic acid?
2-(3-methylimidazol-4-yl)-2-oxoacetic acid has a molecular weight of 154.12 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 82416720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).