1-imidazol-1-ylbutan-1-one

C7H10N2O — CID 643404

IUPAC1-imidazol-1-ylbutan-1-one
SMILESCCCC(=O)n1ccnc1
InChIInChI=1S/C7H10N2O/c1-2-3-7(10)9-5-4-8-6-9/h4-6H,2-3H2,1H3
InChIKeyFRBJFEASMICLGH-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.32
Rot. Bonds2

About 1-imidazol-1-ylbutan-1-one

1-imidazol-1-ylbutan-1-one (PubChem CID 643404) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 1-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-imidazol-1-ylbutan-1-one
PubChem CID643404
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name1-imidazol-1-ylbutan-1-one
SMILESCCCC(=O)n1ccnc1
InChIInChI=1S/C7H10N2O/c1-2-3-7(10)9-5-4-8-6-9/h4-6H,2-3H2,1H3
InChIKeyFRBJFEASMICLGH-UHFFFAOYSA-N
XLogP1.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-imidazol-1-ylbutan-1-one (CID 643404) is 1-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-imidazol-1-ylbutan-1-one is CCCC(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylbutan-1-one?
The InChIKey is FRBJFEASMICLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-2-3-7(10)9-5-4-8-6-9/h4-6H,2-3H2,1H3.
What are the key properties of 1-imidazol-1-ylbutan-1-one?
1-imidazol-1-ylbutan-1-one has a molecular weight of 138.17 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 643404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).