3-ethylimidazole-4-carbaldehyde

C6H8N2O — CID 3159672

IUPAC3-ethylimidazole-4-carbaldehyde
SMILESCCn1cncc1C=O
InChIInChI=1S/C6H8N2O/c1-2-8-5-7-3-6(8)4-9/h3-5H,2H2,1H3
InChIKeyVHWIECSRYTXFHX-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.72
Rot. Bonds2

About 3-ethylimidazole-4-carbaldehyde

3-ethylimidazole-4-carbaldehyde (PubChem CID 3159672) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-ethylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-ethylimidazole-4-carbaldehyde
PubChem CID3159672
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name3-ethylimidazole-4-carbaldehyde
SMILESCCn1cncc1C=O
InChIInChI=1S/C6H8N2O/c1-2-8-5-7-3-6(8)4-9/h3-5H,2H2,1H3
InChIKeyVHWIECSRYTXFHX-UHFFFAOYSA-N
XLogP0.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.72
H-Bond Donors ≤ 50
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 3-ethylimidazole-4-carbaldehyde?
The IUPAC name of 3-ethylimidazole-4-carbaldehyde (CID 3159672) is 3-ethylimidazole-4-carbaldehyde.
What is the SMILES notation for 3-ethylimidazole-4-carbaldehyde?
The canonical SMILES for 3-ethylimidazole-4-carbaldehyde is CCn1cncc1C=O.
What is the InChIKey of 3-ethylimidazole-4-carbaldehyde?
The InChIKey is VHWIECSRYTXFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-2-8-5-7-3-6(8)4-9/h3-5H,2H2,1H3.
What are the key properties of 3-ethylimidazole-4-carbaldehyde?
3-ethylimidazole-4-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylimidazole-4-carbaldehyde is sourced from PubChem (CID 3159672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).