1-propan-2-ylimidazole-4,5-dione

C6H8N2O2 — CID 58443618

IUPAC1-propan-2-ylimidazole-4,5-dione
SMILESCC(C)N1C=NC(=O)C1=O
InChIInChI=1S/C6H8N2O2/c1-4(2)8-3-7-5(9)6(8)10/h3-4H,1-2H3
InChIKeyKSCLLHRTYNJQSR-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.21
Rot. Bonds1

About 1-propan-2-ylimidazole-4,5-dione

1-propan-2-ylimidazole-4,5-dione (PubChem CID 58443618) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1-propan-2-ylimidazole-4,5-dione.

Molecular Properties

Compound Name1-propan-2-ylimidazole-4,5-dione
PubChem CID58443618
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name1-propan-2-ylimidazole-4,5-dione
SMILESCC(C)N1C=NC(=O)C1=O
InChIInChI=1S/C6H8N2O2/c1-4(2)8-3-7-5(9)6(8)10/h3-4H,1-2H3
InChIKeyKSCLLHRTYNJQSR-UHFFFAOYSA-N
XLogP-0.21
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-methyl-3,4-di(propan-2-yl)pyrrole-2,5-dione
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5-methyl-1-propan-2-ylpyrimidin-2-one
CID 58336934
4,4-dimethyl-1-propan-2-ylazetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylimidazole-4,5-dione?
The IUPAC name of 1-propan-2-ylimidazole-4,5-dione (CID 58443618) is 1-propan-2-ylimidazole-4,5-dione.
What is the SMILES notation for 1-propan-2-ylimidazole-4,5-dione?
The canonical SMILES for 1-propan-2-ylimidazole-4,5-dione is CC(C)N1C=NC(=O)C1=O.
What is the InChIKey of 1-propan-2-ylimidazole-4,5-dione?
The InChIKey is KSCLLHRTYNJQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-4(2)8-3-7-5(9)6(8)10/h3-4H,1-2H3.
What are the key properties of 1-propan-2-ylimidazole-4,5-dione?
1-propan-2-ylimidazole-4,5-dione has a molecular weight of 140.14 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylimidazole-4,5-dione is sourced from PubChem (CID 58443618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).