3-(1H-imidazol-2-yl)-2-methylbut-2-enal

C8H10N2O — CID 140612646

IUPAC3-(1H-imidazol-2-yl)-2-methylbut-2-enal
SMILESCC(C=O)=C(C)c1ncc[nH]1
InChIInChI=1S/C8H10N2O/c1-6(5-11)7(2)8-9-3-4-10-8/h3-5H,1-2H3,(H,9,10)
InChIKeyGBZRYSNBTGDKJE-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.40
Rot. Bonds2

About 3-(1H-imidazol-2-yl)-2-methylbut-2-enal

3-(1H-imidazol-2-yl)-2-methylbut-2-enal (PubChem CID 140612646) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-2-methylbut-2-enal.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-2-methylbut-2-enal
PubChem CID140612646
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name3-(1H-imidazol-2-yl)-2-methylbut-2-enal
SMILESCC(C=O)=C(C)c1ncc[nH]1
InChIInChI=1S/C8H10N2O/c1-6(5-11)7(2)8-9-3-4-10-8/h3-5H,1-2H3,(H,9,10)
InChIKeyGBZRYSNBTGDKJE-UHFFFAOYSA-N
XLogP1.40
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1H-imidazol-2-yl)-2-methylbut-2-enal 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 3-(1H-imidazol-2-yl)-2-methylbut-2-enal?
The IUPAC name of 3-(1H-imidazol-2-yl)-2-methylbut-2-enal (CID 140612646) is 3-(1H-imidazol-2-yl)-2-methylbut-2-enal.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-2-methylbut-2-enal?
The canonical SMILES for 3-(1H-imidazol-2-yl)-2-methylbut-2-enal is CC(C=O)=C(C)c1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-2-methylbut-2-enal?
The InChIKey is GBZRYSNBTGDKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-6(5-11)7(2)8-9-3-4-10-8/h3-5H,1-2H3,(H,9,10).
What are the key properties of 3-(1H-imidazol-2-yl)-2-methylbut-2-enal?
3-(1H-imidazol-2-yl)-2-methylbut-2-enal has a molecular weight of 150.18 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-2-methylbut-2-enal is sourced from PubChem (CID 140612646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).