1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one

C10H14N2O — CID 10464886

IUPAC1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one
SMILESC=C(C)C(C)(C)C(=O)n1ccnc1
InChIInChI=1S/C10H14N2O/c1-8(2)10(3,4)9(13)12-6-5-11-7-12/h5-7H,1H2,2-4H3
InChIKeyQTGXXXBGAQFIQA-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.13
Rot. Bonds2

About 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one

1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one (PubChem CID 10464886) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one.

Molecular Properties

Compound Name1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one
PubChem CID10464886
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one
SMILESC=C(C)C(C)(C)C(=O)n1ccnc1
InChIInChI=1S/C10H14N2O/c1-8(2)10(3,4)9(13)12-6-5-11-7-12/h5-7H,1H2,2-4H3
InChIKeyQTGXXXBGAQFIQA-UHFFFAOYSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-Butyrylimidazole
CID 643404
1-(1-oxopropyl)-1H-imidazole
CID 77770
1-(1H-Imidazol-1-yl)-2,2-dimethyl-1-propanone
CID 545333
1H-Imidazole, 1-(2-methyl-1-oxo-2-propenyl)-
CID 534045
1-Imidazol-1-yl-3-methylbutan-1-one
CID 82111192
1-(1H-Imidazol-1-yl)butane-1,3-dione
CID 20609300
N-[2-(1H-imidazol-1-yl)ethyl]-N-methylcyclopent-3-ene-1-carboxamide
CID 124209502
(1H-imidazol-1-yl)(1-(trifluoromethyl)cyclopropyl)methanone
CID 121435422
2,2-Difluoro-1-imidazol-1-yl-3-methylbutan-1-one
CID 130327690
2-Fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
3,3,3-Trifluoro-1-imidazol-1-yl-2,2-dimethylpropan-1-one
CID 149881925
1-(4-Fluoroimidazol-1-yl)-2,2-dimethylpropan-1-one
CID 171423030

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one?
The IUPAC name of 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one (CID 10464886) is 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one.
What is the SMILES notation for 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one?
The canonical SMILES for 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one is C=C(C)C(C)(C)C(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one?
The InChIKey is QTGXXXBGAQFIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8(2)10(3,4)9(13)12-6-5-11-7-12/h5-7H,1H2,2-4H3.
What are the key properties of 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one?
1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-2,2,3-trimethylbut-3-en-1-one is sourced from PubChem (CID 10464886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).