(2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone

C12H12BrN2O+ — CID 171393469

IUPAC(2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone
SMILESCn1cc[n+](C)c1C(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrN2O/c1-14-7-8-15(2)12(14)11(16)9-5-3-4-6-10(9)13/h3-8H,1-2H3/q+1
InChIKeyVBOPZLRLCAGURX-UHFFFAOYSA-N
MW280.14 g/mol
LogP1.84
Rot. Bonds2

About (2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone

(2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone (PubChem CID 171393469) has the molecular formula C12H12BrN2O+ and a molecular weight of 280.14 g/mol. Its IUPAC name is (2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone
PubChem CID171393469
Molecular FormulaC12H12BrN2O+
Molecular Weight280.14 g/mol
Exact Mass279.01
IUPAC Name(2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone
SMILESCn1cc[n+](C)c1C(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrN2O/c1-14-7-8-15(2)12(14)11(16)9-5-3-4-6-10(9)13/h3-8H,1-2H3/q+1
InChIKeyVBOPZLRLCAGURX-UHFFFAOYSA-N
XLogP1.84
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 51.84
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 (2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone?
The IUPAC name of (2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone (CID 171393469) is (2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone is Cn1cc[n+](C)c1C(=O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone?
The InChIKey is VBOPZLRLCAGURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN2O/c1-14-7-8-15(2)12(14)11(16)9-5-3-4-6-10(9)13/h3-8H,1-2H3/q+1.
What are the key properties of (2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone?
(2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone has a molecular weight of 280.14 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)methanone is sourced from PubChem (CID 171393469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).