2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile

C16H20ClN3 — CID 104715530

IUPAC2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
SMILESCCCCCC(C)n1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H20ClN3/c1-3-4-5-6-12(2)20-15-9-13(11-18)7-8-14(15)19-16(20)10-17/h7-9,12H,3-6,10H2,1-2H3
InChIKeyRNOQXBFHPQWNGF-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.79
Rot. Bonds6

About 2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile

2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile (PubChem CID 104715530) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
PubChem CID104715530
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
SMILESCCCCCC(C)n1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H20ClN3/c1-3-4-5-6-12(2)20-15-9-13(11-18)7-8-14(15)19-16(20)10-17/h7-9,12H,3-6,10H2,1-2H3
InChIKeyRNOQXBFHPQWNGF-UHFFFAOYSA-N
XLogP4.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.79
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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Related Compounds

2-amino-3-hexan-2-ylbenzimidazole-5-carbonitrile
CID 104714994
2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593497
2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104715554
2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104715567
2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile
CID 104719500
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
2-(chloromethyl)-3-hexan-2-yl-5-methoxyimidazo[4,5-b]pyridine
CID 115322969
2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 114754151
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile
CID 23155537
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile (CID 104715530) is 2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile is CCCCCC(C)n1c(CCl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile?
The InChIKey is RNOQXBFHPQWNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-3-4-5-6-12(2)20-15-9-13(11-18)7-8-14(15)19-16(20)10-17/h7-9,12H,3-6,10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile?
2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile has a molecular weight of 289.81 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 104715530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).