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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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).