3-tert-butylimidazole-4-carbaldehyde

C8H12N2O — CID 21097315

IUPAC3-tert-butylimidazole-4-carbaldehyde
SMILESCC(C)(C)n1cncc1C=O
InChIInChI=1S/C8H12N2O/c1-8(2,3)10-6-9-4-7(10)5-11/h4-6H,1-3H3
InChIKeySHYXQTKUVHVKJW-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.45
Rot. Bonds1

About 3-tert-butylimidazole-4-carbaldehyde

3-tert-butylimidazole-4-carbaldehyde (PubChem CID 21097315) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-tert-butylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-tert-butylimidazole-4-carbaldehyde
PubChem CID21097315
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-tert-butylimidazole-4-carbaldehyde
SMILESCC(C)(C)n1cncc1C=O
InChIInChI=1S/C8H12N2O/c1-8(2,3)10-6-9-4-7(10)5-11/h4-6H,1-3H3
InChIKeySHYXQTKUVHVKJW-UHFFFAOYSA-N
XLogP1.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.45
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-tert-butylimidazole-4-carbaldehyde?
The IUPAC name of 3-tert-butylimidazole-4-carbaldehyde (CID 21097315) is 3-tert-butylimidazole-4-carbaldehyde.
What is the SMILES notation for 3-tert-butylimidazole-4-carbaldehyde?
The canonical SMILES for 3-tert-butylimidazole-4-carbaldehyde is CC(C)(C)n1cncc1C=O.
What is the InChIKey of 3-tert-butylimidazole-4-carbaldehyde?
The InChIKey is SHYXQTKUVHVKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-8(2,3)10-6-9-4-7(10)5-11/h4-6H,1-3H3.
What are the key properties of 3-tert-butylimidazole-4-carbaldehyde?
3-tert-butylimidazole-4-carbaldehyde has a molecular weight of 152.20 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylimidazole-4-carbaldehyde is sourced from PubChem (CID 21097315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).