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

C13H10BrN2+ — CID 4651574

IUPAC2-(3-bromophenyl)-1H-benzimidazol-3-ium
SMILESBrc1cccc(-c2[nH]c3ccccc3[nH+]2)c1
InChIInChI=1S/C13H9BrN2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)/p+1
InChIKeyKLPQPEGYDCWTKZ-UHFFFAOYSA-O
MW274.14 g/mol
LogP3.41
Rot. Bonds1

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

2-(3-bromophenyl)-1H-benzimidazol-3-ium (PubChem CID 4651574) has the molecular formula C13H10BrN2+ and a molecular weight of 274.14 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-(3-bromophenyl)-1H-benzimidazol-3-ium
PubChem CID4651574
Molecular FormulaC13H10BrN2+
Molecular Weight274.14 g/mol
Exact Mass273.00
IUPAC Name2-(3-bromophenyl)-1H-benzimidazol-3-ium
SMILESBrc1cccc(-c2[nH]c3ccccc3[nH+]2)c1
InChIInChI=1S/C13H9BrN2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)/p+1
InChIKeyKLPQPEGYDCWTKZ-UHFFFAOYSA-O
XLogP3.41
TPSA29.93 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
CID 4747151
1-bromo-3-phenylbenzene
CID 16449
1-bromo-3-(3-bromophenyl)-5-phenylbenzene
CID 90126090
1-bromo-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 126764180
3-(3-bromophenyl)-1H-quinoxalin-2-one
CID 11738152
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
1-bromo-3-phenylbenzene;ethane
CID 163977967
lithium;1-bromo-3-phenylbenzene;hydride
CID 174710414
2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906
2,6-bis(3-bromophenyl)-4-phenylpyridine
CID 59428691
2-[4-(3-bromophenyl)-6-phenylpyrimidin-2-yl]-4,6-diphenylpyrimidine
CID 154704995
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 54590075

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1H-benzimidazol-3-ium?
The IUPAC name of 2-(3-bromophenyl)-1H-benzimidazol-3-ium (CID 4651574) is 2-(3-bromophenyl)-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-(3-bromophenyl)-1H-benzimidazol-3-ium?
The canonical SMILES for 2-(3-bromophenyl)-1H-benzimidazol-3-ium is Brc1cccc(-c2[nH]c3ccccc3[nH+]2)c1.
What is the InChIKey of 2-(3-bromophenyl)-1H-benzimidazol-3-ium?
The InChIKey is KLPQPEGYDCWTKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H9BrN2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)/p+1.
What are the key properties of 2-(3-bromophenyl)-1H-benzimidazol-3-ium?
2-(3-bromophenyl)-1H-benzimidazol-3-ium has a molecular weight of 274.14 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1H-benzimidazol-3-ium is sourced from PubChem (CID 4651574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).