5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one

C13H13BrClN3O — CID 65346341

IUPAC5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one
SMILESO=C1CCC(n2c(CCl)nc3ccc(Br)cc32)CN1
InChIInChI=1S/C13H13BrClN3O/c14-8-1-3-10-11(5-8)18(12(6-15)17-10)9-2-4-13(19)16-7-9/h1,3,5,9H,2,4,6-7H2,(H,16,19)
InChIKeyRJNWLNZOZIFCAV-UHFFFAOYSA-N
MW342.62 g/mol
LogP2.99
Rot. Bonds2

About 5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one

5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one (PubChem CID 65346341) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is 5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one.

Molecular Properties

Compound Name5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one
PubChem CID65346341
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one
SMILESO=C1CCC(n2c(CCl)nc3ccc(Br)cc32)CN1
InChIInChI=1S/C13H13BrClN3O/c14-8-1-3-10-11(5-8)18(12(6-15)17-10)9-2-4-13(19)16-7-9/h1,3,5,9H,2,4,6-7H2,(H,16,19)
InChIKeyRJNWLNZOZIFCAV-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 52.99
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-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one?
The IUPAC name of 5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one (CID 65346341) is 5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one.
What is the SMILES notation for 5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one?
The canonical SMILES for 5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one is O=C1CCC(n2c(CCl)nc3ccc(Br)cc32)CN1.
What is the InChIKey of 5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one?
The InChIKey is RJNWLNZOZIFCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c14-8-1-3-10-11(5-8)18(12(6-15)17-10)9-2-4-13(19)16-7-9/h1,3,5,9H,2,4,6-7H2,(H,16,19).
What are the key properties of 5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one?
5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one has a molecular weight of 342.62 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]piperidin-2-one is sourced from PubChem (CID 65346341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).