4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile

C15H12N3+ — CID 86626225

IUPAC4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
SMILESC[n+]1cn(-c2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C15H12N3/c1-17-11-18(15-5-3-2-4-14(15)17)13-8-6-12(10-16)7-9-13/h2-9,11H,1H3/q+1
InChIKeyKXMPGIYWGJXYNC-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.33
Rot. Bonds1

About 4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile

4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile (PubChem CID 86626225) has the molecular formula C15H12N3+ and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
PubChem CID86626225
Molecular FormulaC15H12N3+
Molecular Weight234.28 g/mol
Exact Mass234.10
IUPAC Name4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
SMILESC[n+]1cn(-c2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C15H12N3/c1-17-11-18(15-5-3-2-4-14(15)17)13-8-6-12(10-16)7-9-13/h2-9,11H,1H3/q+1
InChIKeyKXMPGIYWGJXYNC-UHFFFAOYSA-N
XLogP2.33
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.33
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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Related Compounds

1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile
CID 176802375
3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile
CID 176787802
4-[3-[2-[1-(4-cyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile
CID 70889128
3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 155636117
4-[12-(4-cyanophenyl)indolo[2,3-a]carbazol-11-yl]benzonitrile
CID 145345159
3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile
CID 12791969
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
4-[3-[2-[1-(4-isocyanophenyl)indol-3-yl]propan-2-yl]indol-1-yl]benzonitrile
CID 59307652
3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium
CID 159703994
CID 11079951
CID 11079951
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile?
The IUPAC name of 4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile (CID 86626225) is 4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile?
The canonical SMILES for 4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile is C[n+]1cn(-c2ccc(C#N)cc2)c2ccccc21.
What is the InChIKey of 4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile?
The InChIKey is KXMPGIYWGJXYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3/c1-17-11-18(15-5-3-2-4-14(15)17)13-8-6-12(10-16)7-9-13/h2-9,11H,1H3/q+1.
What are the key properties of 4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile?
4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile has a molecular weight of 234.28 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile is sourced from PubChem (CID 86626225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).