1-ethylimidazole-2-carbaldehyde

C6H8N2O — CID 11062377

IUPAC1-ethylimidazole-2-carbaldehyde
SMILESCCn1ccnc1C=O
InChIInChI=1S/C6H8N2O/c1-2-8-4-3-7-6(8)5-9/h3-5H,2H2,1H3
InChIKeyJINZWCUGPDJTNB-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.72
Rot. Bonds2

About 1-ethylimidazole-2-carbaldehyde

1-ethylimidazole-2-carbaldehyde (PubChem CID 11062377) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-ethylimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-ethylimidazole-2-carbaldehyde
PubChem CID11062377
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-ethylimidazole-2-carbaldehyde
SMILESCCn1ccnc1C=O
InChIInChI=1S/C6H8N2O/c1-2-8-4-3-7-6(8)5-9/h3-5H,2H2,1H3
InChIKeyJINZWCUGPDJTNB-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 1-ethylimidazole-2-carbaldehyde?
The IUPAC name of 1-ethylimidazole-2-carbaldehyde (CID 11062377) is 1-ethylimidazole-2-carbaldehyde.
What is the SMILES notation for 1-ethylimidazole-2-carbaldehyde?
The canonical SMILES for 1-ethylimidazole-2-carbaldehyde is CCn1ccnc1C=O.
What is the InChIKey of 1-ethylimidazole-2-carbaldehyde?
The InChIKey is JINZWCUGPDJTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-2-8-4-3-7-6(8)5-9/h3-5H,2H2,1H3.
What are the key properties of 1-ethylimidazole-2-carbaldehyde?
1-ethylimidazole-2-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 1-ethylimidazole-2-carbaldehyde is sourced from PubChem (CID 11062377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).