1-imidazol-1-ylbut-3-en-1-one

C7H8N2O — CID 67206751

IUPAC1-imidazol-1-ylbut-3-en-1-one
SMILESC=CCC(=O)n1ccnc1
InChIInChI=1S/C7H8N2O/c1-2-3-7(10)9-5-4-8-6-9/h2,4-6H,1,3H2
InChIKeyDCZCFRBMCAIBMZ-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.10
Rot. Bonds2

About 1-imidazol-1-ylbut-3-en-1-one

1-imidazol-1-ylbut-3-en-1-one (PubChem CID 67206751) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-imidazol-1-ylbut-3-en-1-one.

Molecular Properties

Compound Name1-imidazol-1-ylbut-3-en-1-one
PubChem CID67206751
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1-imidazol-1-ylbut-3-en-1-one
SMILESC=CCC(=O)n1ccnc1
InChIInChI=1S/C7H8N2O/c1-2-3-7(10)9-5-4-8-6-9/h2,4-6H,1,3H2
InChIKeyDCZCFRBMCAIBMZ-UHFFFAOYSA-N
XLogP1.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.10
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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buta-1,3-diene;ethane;1-imidazol-1-ylethanone
CID 143773294
imidazol-1-yl but-3-enoate
CID 174567712
4-bromo-1-imidazol-1-ylbutan-1-one
CID 71394827
(4-ethenylphenyl)-imidazol-1-ylmethanone
CID 140908417
2-(2-imidazol-1-yl-2-oxoethoxy)acetic acid
CID 53215757
1-imidazol-1-yl-3-methylsulfanylpropan-1-one
CID 22096765
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CID 174970237
1-imidazol-1-yl-6-methylhept-5-en-1-one
CID 164676310
3-(1,3-dioxolan-2-yl)-1-imidazol-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylbut-3-en-1-one?
The IUPAC name of 1-imidazol-1-ylbut-3-en-1-one (CID 67206751) is 1-imidazol-1-ylbut-3-en-1-one.
What is the SMILES notation for 1-imidazol-1-ylbut-3-en-1-one?
The canonical SMILES for 1-imidazol-1-ylbut-3-en-1-one is C=CCC(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylbut-3-en-1-one?
The InChIKey is DCZCFRBMCAIBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-2-3-7(10)9-5-4-8-6-9/h2,4-6H,1,3H2.
What are the key properties of 1-imidazol-1-ylbut-3-en-1-one?
1-imidazol-1-ylbut-3-en-1-one has a molecular weight of 136.15 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylbut-3-en-1-one is sourced from PubChem (CID 67206751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).