2-oxo-1H-imidazole-3-carbaldehyde

C4H4N2O2 — CID 20526803

IUPAC2-oxo-1H-imidazole-3-carbaldehyde
SMILESO=Cn1cc[nH]c1=O
InChIInChI=1S/C4H4N2O2/c7-3-6-2-1-5-4(6)8/h1-3H,(H,5,8)
InChIKeyVYWPEQPUPGRGGE-UHFFFAOYSA-N
MW112.09 g/mol
LogP-0.79
Rot. Bonds1

About 2-oxo-1H-imidazole-3-carbaldehyde

2-oxo-1H-imidazole-3-carbaldehyde (PubChem CID 20526803) has the molecular formula C4H4N2O2 and a molecular weight of 112.09 g/mol. Its IUPAC name is 2-oxo-1H-imidazole-3-carbaldehyde.

Molecular Properties

Compound Name2-oxo-1H-imidazole-3-carbaldehyde
PubChem CID20526803
Molecular FormulaC4H4N2O2
Molecular Weight112.09 g/mol
Exact Mass112.03
IUPAC Name2-oxo-1H-imidazole-3-carbaldehyde
SMILESO=Cn1cc[nH]c1=O
InChIInChI=1S/C4H4N2O2/c7-3-6-2-1-5-4(6)8/h1-3H,(H,5,8)
InChIKeyVYWPEQPUPGRGGE-UHFFFAOYSA-N
XLogP-0.79
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1H-imidazole-3-carbaldehyde?
The IUPAC name of 2-oxo-1H-imidazole-3-carbaldehyde (CID 20526803) is 2-oxo-1H-imidazole-3-carbaldehyde.
What is the SMILES notation for 2-oxo-1H-imidazole-3-carbaldehyde?
The canonical SMILES for 2-oxo-1H-imidazole-3-carbaldehyde is O=Cn1cc[nH]c1=O.
What is the InChIKey of 2-oxo-1H-imidazole-3-carbaldehyde?
The InChIKey is VYWPEQPUPGRGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2/c7-3-6-2-1-5-4(6)8/h1-3H,(H,5,8).
What are the key properties of 2-oxo-1H-imidazole-3-carbaldehyde?
2-oxo-1H-imidazole-3-carbaldehyde has a molecular weight of 112.09 g/mol, XLogP of -0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1H-imidazole-3-carbaldehyde is sourced from PubChem (CID 20526803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).