1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide

C11H12Br2N2 — CID 139081381

IUPAC1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide
SMILESC[n+]1ccn(Cc2ccccc2Br)c1.[Br-]
InChIInChI=1S/C11H12BrN2.BrH/c1-13-6-7-14(9-13)8-10-4-2-3-5-11(10)12;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyKPYYNAYYYQFINV-UHFFFAOYSA-M
MW332.04 g/mol
LogP-0.87
Rot. Bonds2

About 1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide

1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide (PubChem CID 139081381) has the molecular formula C11H12Br2N2 and a molecular weight of 332.04 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide
PubChem CID139081381
Molecular FormulaC11H12Br2N2
Molecular Weight332.04 g/mol
Exact Mass329.94
IUPAC Name1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide
SMILESC[n+]1ccn(Cc2ccccc2Br)c1.[Br-]
InChIInChI=1S/C11H12BrN2.BrH/c1-13-6-7-14(9-13)8-10-4-2-3-5-11(10)12;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyKPYYNAYYYQFINV-UHFFFAOYSA-M
XLogP-0.87
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.04
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-iodophenyl)methyl]-3-methylimidazol-3-ium
CID 101485054
1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate
CID 11585884
1-[(2-methoxyphenyl)selanylmethyl]-3-methylimidazol-3-ium
CID 52921499
1-[(2-bromophenyl)methyl]pyrazol-3-amine
CID 60783201
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108230
3-amino-1-[(2-bromophenyl)methyl]pyridin-2-one
CID 62102931
[4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide
CID 159156361
1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium
CID 139211386
1-[(2-bromophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 60975356
9-[(2-bromophenyl)methyl]carbazole-3,6-diamine
CID 132605166
1-[(2-methoxyphenyl)selanylmethyl]-3-methylimidazol-3-ium tetrafluoroborate
CID 53309283

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide (CID 139081381) is 1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide is C[n+]1ccn(Cc2ccccc2Br)c1.[Br-].
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide?
The InChIKey is KPYYNAYYYQFINV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12BrN2.BrH/c1-13-6-7-14(9-13)8-10-4-2-3-5-11(10)12;/h2-7,9H,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide?
1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide has a molecular weight of 332.04 g/mol, XLogP of -0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-methylimidazol-3-ium bromide is sourced from PubChem (CID 139081381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).