1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one

C7H10N2O — CID 70108216

IUPAC1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one
SMILESC=CCC(=O)N1C=NCC1
InChIInChI=1S/C7H10N2O/c1-2-3-7(10)9-5-4-8-6-9/h2,6H,1,3-5H2
InChIKeyGYLUPBJGBLDSQS-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.43
Rot. Bonds2

About 1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one

1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one (PubChem CID 70108216) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one
PubChem CID70108216
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one
SMILESC=CCC(=O)N1C=NCC1
InChIInChI=1S/C7H10N2O/c1-2-3-7(10)9-5-4-8-6-9/h2,6H,1,3-5H2
InChIKeyGYLUPBJGBLDSQS-UHFFFAOYSA-N
XLogP0.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one?
The IUPAC name of 1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one (CID 70108216) is 1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one.
What is the SMILES notation for 1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one?
The canonical SMILES for 1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one is C=CCC(=O)N1C=NCC1.
What is the InChIKey of 1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one?
The InChIKey is GYLUPBJGBLDSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-2-3-7(10)9-5-4-8-6-9/h2,6H,1,3-5H2.
What are the key properties of 1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one?
1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one has a molecular weight of 138.17 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydroimidazol-1-yl)but-3-en-1-one is sourced from PubChem (CID 70108216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).