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

C9H12N2O — CID 10329635

IUPAC1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one
SMILESC=C(C)C(C)C(=O)n1ccnc1
InChIInChI=1S/C9H12N2O/c1-7(2)8(3)9(12)11-5-4-10-6-11/h4-6,8H,1H2,2-3H3
InChIKeyLZKDFBYGABSOFO-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.74
Rot. Bonds2

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

1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one (PubChem CID 10329635) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one.

Molecular Properties

Compound Name1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one
PubChem CID10329635
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one
SMILESC=C(C)C(C)C(=O)n1ccnc1
InChIInChI=1S/C9H12N2O/c1-7(2)8(3)9(12)11-5-4-10-6-11/h4-6,8H,1H2,2-3H3
InChIKeyLZKDFBYGABSOFO-UHFFFAOYSA-N
XLogP1.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N,N-dibutylimidazole-1-carboxamide
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N-vinylimidazole N-vinylpyrrolidinone
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1-Imidazol-1-yl-3-methylbutan-1-one
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Cyclopropyl[4-(1-methyl-2-imidazolyl)-1-piperazinyl]methanone
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N-(2-(2-methyl-1H-imidazol-1-yl)ethyl)pent-4-enamide
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1-(1H-Imidazol-1-yl)butane-1,3-dione
CID 20609300
N-[2-(1H-imidazol-1-yl)ethyl]-N-methylcyclopent-3-ene-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one?
The IUPAC name of 1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one (CID 10329635) is 1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one.
What is the SMILES notation for 1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one?
The canonical SMILES for 1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one is C=C(C)C(C)C(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one?
The InChIKey is LZKDFBYGABSOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-7(2)8(3)9(12)11-5-4-10-6-11/h4-6,8H,1H2,2-3H3.
What are the key properties of 1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one?
1-imidazol-1-yl-2,3-dimethylbut-3-en-1-one has a molecular weight of 164.21 g/mol, XLogP of 1.74, 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-2,3-dimethylbut-3-en-1-one is sourced from PubChem (CID 10329635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).