2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile

C16H18ClN3O — CID 106004953

IUPAC2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(CCC3CCCCO3)c2c1
InChIInChI=1S/C16H18ClN3O/c17-10-16-19-14-5-4-12(11-18)9-15(14)20(16)7-6-13-3-1-2-8-21-13/h4-5,9,13H,1-3,6-8,10H2
InChIKeyDSRRFGXVUVSIGR-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.61
Rot. Bonds4

About 2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile

2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile (PubChem CID 106004953) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
PubChem CID106004953
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(CCC3CCCCO3)c2c1
InChIInChI=1S/C16H18ClN3O/c17-10-16-19-14-5-4-12(11-18)9-15(14)20(16)7-6-13-3-1-2-8-21-13/h4-5,9,13H,1-3,6-8,10H2
InChIKeyDSRRFGXVUVSIGR-UHFFFAOYSA-N
XLogP3.61
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile (CID 106004953) is 2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CCl)n(CCC3CCCCO3)c2c1.
What is the InChIKey of 2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The InChIKey is DSRRFGXVUVSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-10-16-19-14-5-4-12(11-18)9-15(14)20(16)7-6-13-3-1-2-8-21-13/h4-5,9,13H,1-3,6-8,10H2.
What are the key properties of 2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile has a molecular weight of 303.79 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 106004953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).