4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride

C13H14BrClN2O — CID 25143344

IUPAC4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccc(Br)cc1)Cn1ccnc1
InChIInChI=1S/C13H13BrN2O.ClH/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16;/h1-2,4-5,7-8,10H,3,6,9H2;1H
InChIKeyXDEYUVAHLOAEOC-UHFFFAOYSA-N
MW329.62 g/mol
LogP3.27
Rot. Bonds5

About 4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride

4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride (PubChem CID 25143344) has the molecular formula C13H14BrClN2O and a molecular weight of 329.62 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride
PubChem CID25143344
Molecular FormulaC13H14BrClN2O
Molecular Weight329.62 g/mol
Exact Mass328.00
IUPAC Name4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccc(Br)cc1)Cn1ccnc1
InChIInChI=1S/C13H13BrN2O.ClH/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16;/h1-2,4-5,7-8,10H,3,6,9H2;1H
InChIKeyXDEYUVAHLOAEOC-UHFFFAOYSA-N
XLogP3.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.62
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride?
The IUPAC name of 4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride (CID 25143344) is 4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride.
What is the SMILES notation for 4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride?
The canonical SMILES for 4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride is Cl.O=C(CCc1ccc(Br)cc1)Cn1ccnc1.
What is the InChIKey of 4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride?
The InChIKey is XDEYUVAHLOAEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O.ClH/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16;/h1-2,4-5,7-8,10H,3,6,9H2;1H.
What are the key properties of 4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride?
4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride has a molecular weight of 329.62 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-imidazol-1-ylbutan-2-one;hydrochloride is sourced from PubChem (CID 25143344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).