1-methylimidazole-4,5-dione

C4H4N2O2 — CID 18624535

IUPAC1-methylimidazole-4,5-dione
SMILESCN1C=NC(=O)C1=O
InChIInChI=1S/C4H4N2O2/c1-6-2-5-3(7)4(6)8/h2H,1H3
InChIKeyMZUKQFJGKOKSAZ-UHFFFAOYSA-N
MW112.09 g/mol
LogP-0.99
Rot. Bonds

About 1-methylimidazole-4,5-dione

1-methylimidazole-4,5-dione (PubChem CID 18624535) has the molecular formula C4H4N2O2 and a molecular weight of 112.09 g/mol. Its IUPAC name is 1-methylimidazole-4,5-dione.

Molecular Properties

Compound Name1-methylimidazole-4,5-dione
PubChem CID18624535
Molecular FormulaC4H4N2O2
Molecular Weight112.09 g/mol
Exact Mass112.03
IUPAC Name1-methylimidazole-4,5-dione
SMILESCN1C=NC(=O)C1=O
InChIInChI=1S/C4H4N2O2/c1-6-2-5-3(7)4(6)8/h2H,1H3
InChIKeyMZUKQFJGKOKSAZ-UHFFFAOYSA-N
XLogP-0.99
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methylimidazole-4,5-dione?
The IUPAC name of 1-methylimidazole-4,5-dione (CID 18624535) is 1-methylimidazole-4,5-dione.
What is the SMILES notation for 1-methylimidazole-4,5-dione?
The canonical SMILES for 1-methylimidazole-4,5-dione is CN1C=NC(=O)C1=O.
What is the InChIKey of 1-methylimidazole-4,5-dione?
The InChIKey is MZUKQFJGKOKSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2/c1-6-2-5-3(7)4(6)8/h2H,1H3.
What are the key properties of 1-methylimidazole-4,5-dione?
1-methylimidazole-4,5-dione has a molecular weight of 112.09 g/mol, XLogP of -0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole-4,5-dione is sourced from PubChem (CID 18624535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).