1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one

C13H13BrN2O — CID 114529457

IUPAC1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1ccccc1Br
InChIInChI=1S/C13H13BrN2O/c1-16-9-8-15-13(16)7-6-12(17)10-4-2-3-5-11(10)14/h2-5,8-9H,6-7H2,1H3
InChIKeyMSOXLMGAMJTHAM-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.00
Rot. Bonds4

About 1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one

1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 114529457) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID114529457
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)c1ccccc1Br
InChIInChI=1S/C13H13BrN2O/c1-16-9-8-15-13(16)7-6-12(17)10-4-2-3-5-11(10)14/h2-5,8-9H,6-7H2,1H3
InChIKeyMSOXLMGAMJTHAM-UHFFFAOYSA-N
XLogP3.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methylimidazol-2-yl)-1-naphthalen-1-ylpropan-1-one
CID 114529474
1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811684
1-(7-bromo-1-benzofuran-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 105133836
1-(2-methylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529651
1-(2,6-dimethyl-3-pyridinyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 105133820
1-(furan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529476
1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533374
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
1-(2,5-dimethylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811905
1-(2,4-dibromophenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 107944629
6-hydroxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 106677652
1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
CID 105133851

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one (CID 114529457) is 1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one is Cn1ccnc1CCC(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is MSOXLMGAMJTHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-16-9-8-15-13(16)7-6-12(17)10-4-2-3-5-11(10)14/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one?
1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 293.16 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 114529457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).