2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium

C14H12BrN2+ — CID 4747151

IUPAC2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
SMILESC[n+]1c(-c2cccc(Br)c2)[nH]c2ccccc21
InChIInChI=1S/C14H11BrN2/c1-17-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(15)9-10/h2-9H,1H3/p+1
InChIKeyGSDQCQICJOTRCX-UHFFFAOYSA-O
MW288.17 g/mol
LogP3.42
Rot. Bonds1

About 2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium

2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium (PubChem CID 4747151) has the molecular formula C14H12BrN2+ and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
PubChem CID4747151
Molecular FormulaC14H12BrN2+
Molecular Weight288.17 g/mol
Exact Mass287.02
IUPAC Name2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
SMILESC[n+]1c(-c2cccc(Br)c2)[nH]c2ccccc21
InChIInChI=1S/C14H11BrN2/c1-17-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(15)9-10/h2-9H,1H3/p+1
InChIKeyGSDQCQICJOTRCX-UHFFFAOYSA-O
XLogP3.42
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
2-(3-bromophenyl)-1H-benzimidazol-3-ium
CID 4651574
4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
CID 3569371
1-bromo-3-phenylbenzene;ethane
CID 163977967
1-bromo-3-phenylbenzene
CID 16449
1-bromo-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 126764180
3-(3-bromophenyl)-1H-quinoxalin-2-one
CID 11738152
lithium;1-bromo-3-phenylbenzene;hydride
CID 174710414
5-(3-bromophenyl)-1-methyltetrazole
CID 66904947
2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906
6-bromo-2-(3-bromophenyl)-1H-benzimidazole
CID 64722123
2-(3-bromophenyl)-3-methyl-5-phenyl-1H-pyrrole
CID 177426378

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium?
The IUPAC name of 2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium (CID 4747151) is 2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium?
The canonical SMILES for 2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium is C[n+]1c(-c2cccc(Br)c2)[nH]c2ccccc21.
What is the InChIKey of 2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium?
The InChIKey is GSDQCQICJOTRCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11BrN2/c1-17-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(15)9-10/h2-9H,1H3/p+1.
What are the key properties of 2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium?
2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium has a molecular weight of 288.17 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 4747151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).