4-bromo-1-imidazol-1-ylbutan-1-one

C7H9BrN2O — CID 71394827

IUPAC4-bromo-1-imidazol-1-ylbutan-1-one
SMILESO=C(CCCBr)n1ccnc1
InChIInChI=1S/C7H9BrN2O/c8-3-1-2-7(11)10-5-4-9-6-10/h4-6H,1-3H2
InChIKeyCOCSXIRMWYDHRX-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.70
Rot. Bonds3

About 4-bromo-1-imidazol-1-ylbutan-1-one

4-bromo-1-imidazol-1-ylbutan-1-one (PubChem CID 71394827) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 4-bromo-1-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name4-bromo-1-imidazol-1-ylbutan-1-one
PubChem CID71394827
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name4-bromo-1-imidazol-1-ylbutan-1-one
SMILESO=C(CCCBr)n1ccnc1
InChIInChI=1S/C7H9BrN2O/c8-3-1-2-7(11)10-5-4-9-6-10/h4-6H,1-3H2
InChIKeyCOCSXIRMWYDHRX-UHFFFAOYSA-N
XLogP1.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one
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5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-imidazol-1-ylbutan-1-one?
The IUPAC name of 4-bromo-1-imidazol-1-ylbutan-1-one (CID 71394827) is 4-bromo-1-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 4-bromo-1-imidazol-1-ylbutan-1-one?
The canonical SMILES for 4-bromo-1-imidazol-1-ylbutan-1-one is O=C(CCCBr)n1ccnc1.
What is the InChIKey of 4-bromo-1-imidazol-1-ylbutan-1-one?
The InChIKey is COCSXIRMWYDHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c8-3-1-2-7(11)10-5-4-9-6-10/h4-6H,1-3H2.
What are the key properties of 4-bromo-1-imidazol-1-ylbutan-1-one?
4-bromo-1-imidazol-1-ylbutan-1-one has a molecular weight of 217.07 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 71394827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).