5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one

C13H14ClN3O — CID 63661964

IUPAC5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one
SMILESO=C1CCC(n2c(CCl)nc3ccccc32)CN1
InChIInChI=1S/C13H14ClN3O/c14-7-12-16-10-3-1-2-4-11(10)17(12)9-5-6-13(18)15-8-9/h1-4,9H,5-8H2,(H,15,18)
InChIKeyYQXMMBZLCAUCEJ-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.23
Rot. Bonds2

About 5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one

5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one (PubChem CID 63661964) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one.

Molecular Properties

Compound Name5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one
PubChem CID63661964
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one
SMILESO=C1CCC(n2c(CCl)nc3ccccc32)CN1
InChIInChI=1S/C13H14ClN3O/c14-7-12-16-10-3-1-2-4-11(10)17(12)9-5-6-13(18)15-8-9/h1-4,9H,5-8H2,(H,15,18)
InChIKeyYQXMMBZLCAUCEJ-UHFFFAOYSA-N
XLogP2.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one?
The IUPAC name of 5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one (CID 63661964) is 5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one.
What is the SMILES notation for 5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one?
The canonical SMILES for 5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one is O=C1CCC(n2c(CCl)nc3ccccc32)CN1.
What is the InChIKey of 5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one?
The InChIKey is YQXMMBZLCAUCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-7-12-16-10-3-1-2-4-11(10)17(12)9-5-6-13(18)15-8-9/h1-4,9H,5-8H2,(H,15,18).
What are the key properties of 5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one?
5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one has a molecular weight of 263.73 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one is sourced from PubChem (CID 63661964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).