4-(1H-imidazol-2-yl)but-1-en-1-one

C7H8N2O — CID 91534358

IUPAC4-(1H-imidazol-2-yl)but-1-en-1-one
SMILESO=C=CCCc1ncc[nH]1
InChIInChI=1S/C7H8N2O/c10-6-2-1-3-7-8-4-5-9-7/h2,4-5H,1,3H2,(H,8,9)
InChIKeyYZTVRKZFOBWDAR-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.73
Rot. Bonds3

About 4-(1H-imidazol-2-yl)but-1-en-1-one

4-(1H-imidazol-2-yl)but-1-en-1-one (PubChem CID 91534358) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 4-(1H-imidazol-2-yl)but-1-en-1-one.

Molecular Properties

Compound Name4-(1H-imidazol-2-yl)but-1-en-1-one
PubChem CID91534358
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name4-(1H-imidazol-2-yl)but-1-en-1-one
SMILESO=C=CCCc1ncc[nH]1
InChIInChI=1S/C7H8N2O/c10-6-2-1-3-7-8-4-5-9-7/h2,4-5H,1,3H2,(H,8,9)
InChIKeyYZTVRKZFOBWDAR-UHFFFAOYSA-N
XLogP0.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 15016080
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CID 175547099
3-(1H-imidazol-2-yl)propanoic acid
CID 175951913
2-propyl-1H-imidazole tetrafluoroborate
CID 174826414
2-tetradec-13-enyl-1H-imidazole;hydroiodide
CID 175512379
3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
CID 70511103
2-butyl-1H-imidazole;cyclohexane
CID 173413359
4-(1H-imidazol-2-yl)-2-oxobutanoic acid
CID 82413460
2-butyl-1H-imidazole;hydrochloride
CID 141134528
formic acid;1-[2-(1H-imidazol-2-yl)ethyl]piperidine
CID 157155381
6-(1H-imidazol-2-yl)-2-methylhex-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-yl)but-1-en-1-one?
The IUPAC name of 4-(1H-imidazol-2-yl)but-1-en-1-one (CID 91534358) is 4-(1H-imidazol-2-yl)but-1-en-1-one.
What is the SMILES notation for 4-(1H-imidazol-2-yl)but-1-en-1-one?
The canonical SMILES for 4-(1H-imidazol-2-yl)but-1-en-1-one is O=C=CCCc1ncc[nH]1.
What is the InChIKey of 4-(1H-imidazol-2-yl)but-1-en-1-one?
The InChIKey is YZTVRKZFOBWDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c10-6-2-1-3-7-8-4-5-9-7/h2,4-5H,1,3H2,(H,8,9).
What are the key properties of 4-(1H-imidazol-2-yl)but-1-en-1-one?
4-(1H-imidazol-2-yl)but-1-en-1-one has a molecular weight of 136.15 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-yl)but-1-en-1-one is sourced from PubChem (CID 91534358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).