4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one

C13H13BrN2O — CID 116880935

IUPAC4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one
SMILESCC(=O)CCc1ncc(-c2ccccc2Br)[nH]1
InChIInChI=1S/C13H13BrN2O/c1-9(17)6-7-13-15-8-12(16-13)10-4-2-3-5-11(10)14/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyZTVMUQALTYDHIU-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.36
Rot. Bonds4

About 4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one

4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one (PubChem CID 116880935) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one
PubChem CID116880935
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one
SMILESCC(=O)CCc1ncc(-c2ccccc2Br)[nH]1
InChIInChI=1S/C13H13BrN2O/c1-9(17)6-7-13-15-8-12(16-13)10-4-2-3-5-11(10)14/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyZTVMUQALTYDHIU-UHFFFAOYSA-N
XLogP3.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-bromophenyl)-2-butyl-1H-imidazole
CID 67753296
2-[5-(2-bromophenyl)-1H-imidazol-2-yl]ethanamine
CID 43650934
6-[5-(2-bromophenyl)-1H-imidazol-2-yl]hexan-1-amine
CID 43651769
2-[5-[4-(2-bromophenyl)phenyl]-1H-imidazol-2-yl]ethylcarbamic acid
CID 68885650
2-bromo-5-(2-bromophenyl)-1H-imidazole
CID 117259929
methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate
CID 116883074
4-[5-[4-[4-[2-(3-oxobutyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentan-2-one
CID 123956504
4-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878678
4-[5-(2-methylpropyl)-1H-imidazol-2-yl]butan-2-one
CID 116880866
4-[5-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]butan-2-one
CID 116880882
methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate
CID 116880424
5-[2-(3-oxobutyl)-1H-imidazol-5-yl]-1,3-dihydroindol-2-one
CID 116880898

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one?
The IUPAC name of 4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one (CID 116880935) is 4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one.
What is the SMILES notation for 4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one?
The canonical SMILES for 4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one is CC(=O)CCc1ncc(-c2ccccc2Br)[nH]1.
What is the InChIKey of 4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one?
The InChIKey is ZTVMUQALTYDHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-9(17)6-7-13-15-8-12(16-13)10-4-2-3-5-11(10)14/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one?
4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one has a molecular weight of 293.16 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one is sourced from PubChem (CID 116880935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).