2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile

C17H22ClN3 — CID 104719500

IUPAC2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile
SMILESCCCCCCC(C)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C17H22ClN3/c1-3-4-5-6-8-13(2)21-15-10-7-9-14(12-19)17(15)20-16(21)11-18/h7,9-10,13H,3-6,8,11H2,1-2H3
InChIKeyDKVYQRDMGFOCHL-UHFFFAOYSA-N
MW303.84 g/mol
LogP5.18
Rot. Bonds7

About 2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile

2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile (PubChem CID 104719500) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile
PubChem CID104719500
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile
SMILESCCCCCCC(C)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C17H22ClN3/c1-3-4-5-6-8-13(2)21-15-10-7-9-14(12-19)17(15)20-16(21)11-18/h7,9-10,13H,3-6,8,11H2,1-2H3
InChIKeyDKVYQRDMGFOCHL-UHFFFAOYSA-N
XLogP5.18
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.84
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile (CID 104719500) is 2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile is CCCCCCC(C)n1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile?
The InChIKey is DKVYQRDMGFOCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-3-4-5-6-8-13(2)21-15-10-7-9-14(12-19)17(15)20-16(21)11-18/h7,9-10,13H,3-6,8,11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile?
2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile has a molecular weight of 303.84 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 104719500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).