1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide

C12H12Br2N2O — CID 2881607

IUPAC1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
SMILESC[n+]1ccn(CC(=O)c2ccc(Br)cc2)c1.[Br-]
InChIInChI=1S/C12H12BrN2O.BrH/c1-14-6-7-15(9-14)8-12(16)10-2-4-11(13)5-3-10;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyRFOMYYTXNBIGIO-UHFFFAOYSA-M
MW360.05 g/mol
LogP-1.04
Rot. Bonds3

About 1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide

1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide (PubChem CID 2881607) has the molecular formula C12H12Br2N2O and a molecular weight of 360.05 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
PubChem CID2881607
Molecular FormulaC12H12Br2N2O
Molecular Weight360.05 g/mol
Exact Mass357.93
IUPAC Name1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
SMILESC[n+]1ccn(CC(=O)c2ccc(Br)cc2)c1.[Br-]
InChIInChI=1S/C12H12BrN2O.BrH/c1-14-6-7-15(9-14)8-12(16)10-2-4-11(13)5-3-10;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyRFOMYYTXNBIGIO-UHFFFAOYSA-M
XLogP-1.04
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.05
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide (CID 2881607) is 1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide is C[n+]1ccn(CC(=O)c2ccc(Br)cc2)c1.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
The InChIKey is RFOMYYTXNBIGIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12BrN2O.BrH/c1-14-6-7-15(9-14)8-12(16)10-2-4-11(13)5-3-10;/h2-7,9H,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide?
1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide has a molecular weight of 360.05 g/mol, XLogP of -1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide is sourced from PubChem (CID 2881607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).