4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile

C17H14ClN3 — CID 115553385

IUPAC4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile
SMILESCc1cccc2nc(CCl)n(Cc3ccc(C#N)cc3)c12
InChIInChI=1S/C17H14ClN3/c1-12-3-2-4-15-17(12)21(16(9-18)20-15)11-14-7-5-13(10-19)6-8-14/h2-8H,9,11H2,1H3
InChIKeyCXRVCEIOAUOQNH-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.00
Rot. Bonds3

About 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile

4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile (PubChem CID 115553385) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile
PubChem CID115553385
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile
SMILESCc1cccc2nc(CCl)n(Cc3ccc(C#N)cc3)c12
InChIInChI=1S/C17H14ClN3/c1-12-3-2-4-15-17(12)21(16(9-18)20-15)11-14-7-5-13(10-19)6-8-14/h2-8H,9,11H2,1H3
InChIKeyCXRVCEIOAUOQNH-UHFFFAOYSA-N
XLogP4.00
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile (CID 115553385) is 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile is Cc1cccc2nc(CCl)n(Cc3ccc(C#N)cc3)c12.
What is the InChIKey of 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is CXRVCEIOAUOQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c1-12-3-2-4-15-17(12)21(16(9-18)20-15)11-14-7-5-13(10-19)6-8-14/h2-8H,9,11H2,1H3.
What are the key properties of 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile?
4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 295.77 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 115553385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).