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

C9H12ClN3O — CID 66151059

IUPAC5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one
SMILESO=C1CCC(n2cncc2CCl)CN1
InChIInChI=1S/C9H12ClN3O/c10-3-8-4-11-6-13(8)7-1-2-9(14)12-5-7/h4,6-7H,1-3,5H2,(H,12,14)
InChIKeyOOYOVGQCLCRFGD-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.07
Rot. Bonds2

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

5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one (PubChem CID 66151059) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one.

Molecular Properties

Compound Name5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one
PubChem CID66151059
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one
SMILESO=C1CCC(n2cncc2CCl)CN1
InChIInChI=1S/C9H12ClN3O/c10-3-8-4-11-6-13(8)7-1-2-9(14)12-5-7/h4,6-7H,1-3,5H2,(H,12,14)
InChIKeyOOYOVGQCLCRFGD-UHFFFAOYSA-N
XLogP1.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.07
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-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one?
The IUPAC name of 5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one (CID 66151059) is 5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one.
What is the SMILES notation for 5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one?
The canonical SMILES for 5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one is O=C1CCC(n2cncc2CCl)CN1.
What is the InChIKey of 5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one?
The InChIKey is OOYOVGQCLCRFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c10-3-8-4-11-6-13(8)7-1-2-9(14)12-5-7/h4,6-7H,1-3,5H2,(H,12,14).
What are the key properties of 5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one?
5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one has a molecular weight of 213.67 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(chloromethyl)imidazol-1-yl]piperidin-2-one is sourced from PubChem (CID 66151059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).