1-phenylimidazole-4,5-dione

C9H6N2O2 — CID 141161063

IUPAC1-phenylimidazole-4,5-dione
SMILESO=C1N=CN(c2ccccc2)C1=O
InChIInChI=1S/C9H6N2O2/c12-8-9(13)11(6-10-8)7-4-2-1-3-5-7/h1-6H
InChIKeyISVMTFSKWOUNFT-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.59
Rot. Bonds1

About 1-phenylimidazole-4,5-dione

1-phenylimidazole-4,5-dione (PubChem CID 141161063) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1-phenylimidazole-4,5-dione.

Molecular Properties

Compound Name1-phenylimidazole-4,5-dione
PubChem CID141161063
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name1-phenylimidazole-4,5-dione
SMILESO=C1N=CN(c2ccccc2)C1=O
InChIInChI=1S/C9H6N2O2/c12-8-9(13)11(6-10-8)7-4-2-1-3-5-7/h1-6H
InChIKeyISVMTFSKWOUNFT-UHFFFAOYSA-N
XLogP0.59
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.59
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-phenylimidazole-4,5-dione?
The IUPAC name of 1-phenylimidazole-4,5-dione (CID 141161063) is 1-phenylimidazole-4,5-dione.
What is the SMILES notation for 1-phenylimidazole-4,5-dione?
The canonical SMILES for 1-phenylimidazole-4,5-dione is O=C1N=CN(c2ccccc2)C1=O.
What is the InChIKey of 1-phenylimidazole-4,5-dione?
The InChIKey is ISVMTFSKWOUNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-8-9(13)11(6-10-8)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 1-phenylimidazole-4,5-dione?
1-phenylimidazole-4,5-dione has a molecular weight of 174.16 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylimidazole-4,5-dione is sourced from PubChem (CID 141161063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).