1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde

C9H14N2O — CID 55267121

IUPAC1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde
SMILESCCC(C)(C)n1ccnc1C=O
InChIInChI=1S/C9H14N2O/c1-4-9(2,3)11-6-5-10-8(11)7-12/h5-7H,4H2,1-3H3
InChIKeyGOXDAEIYZDWRPX-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.84
Rot. Bonds3

About 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde

1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde (PubChem CID 55267121) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde
PubChem CID55267121
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde
SMILESCCC(C)(C)n1ccnc1C=O
InChIInChI=1S/C9H14N2O/c1-4-9(2,3)11-6-5-10-8(11)7-12/h5-7H,4H2,1-3H3
InChIKeyGOXDAEIYZDWRPX-UHFFFAOYSA-N
XLogP1.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde?
The IUPAC name of 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde (CID 55267121) is 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde.
What is the SMILES notation for 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde?
The canonical SMILES for 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde is CCC(C)(C)n1ccnc1C=O.
What is the InChIKey of 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde?
The InChIKey is GOXDAEIYZDWRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-9(2,3)11-6-5-10-8(11)7-12/h5-7H,4H2,1-3H3.
What are the key properties of 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde?
1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)imidazole-2-carbaldehyde is sourced from PubChem (CID 55267121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).