1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one

C13H12BrClN2O — CID 115811684

IUPAC1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H12BrClN2O/c1-17-7-6-16-13(17)5-4-12(18)10-8-9(14)2-3-11(10)15/h2-3,6-8H,4-5H2,1H3
InChIKeyNNVJVRFYRJVOCY-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.65
Rot. Bonds4

About 1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one

1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 115811684) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID115811684
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H12BrClN2O/c1-17-7-6-16-13(17)5-4-12(18)10-8-9(14)2-3-11(10)15/h2-3,6-8H,4-5H2,1H3
InChIKeyNNVJVRFYRJVOCY-UHFFFAOYSA-N
XLogP3.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529457
1-(5-bromo-2-chlorophenyl)-2-(1-propylimidazol-2-yl)ethanone
CID 115784716
1-(2,4-dibromophenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 107944629
1-(5-bromo-2-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024071
3-(1-methylimidazol-2-yl)-1-naphthalen-1-ylpropan-1-one
CID 114529474
1-(2,6-dimethyl-3-pyridinyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 105133820
1-(2-methylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529651
1-(2,5-dimethylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811905
1-(4-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529322
1-(7-bromo-1-benzofuran-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 105133836
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
3-(1-methylimidazol-2-yl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 115811872

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one (CID 115811684) is 1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one is Cn1ccnc1CCC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is NNVJVRFYRJVOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-17-7-6-16-13(17)5-4-12(18)10-8-9(14)2-3-11(10)15/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one?
1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 327.61 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 115811684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).