5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one

C12H11N5O2 — CID 166596599

IUPAC5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one
SMILESO=C1C/C(=N\CC(=O)n2cnc3ccccc32)NN1
InChIInChI=1S/C12H11N5O2/c18-11-5-10(15-16-11)13-6-12(19)17-7-14-8-3-1-2-4-9(8)17/h1-4,7H,5-6H2,(H,13,15)(H,16,18)
InChIKeyAIWMAEMSDVAYKR-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.10
Rot. Bonds2

About 5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one

5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one (PubChem CID 166596599) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one.

Molecular Properties

Compound Name5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one
PubChem CID166596599
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one
SMILESO=C1C/C(=N\CC(=O)n2cnc3ccccc32)NN1
InChIInChI=1S/C12H11N5O2/c18-11-5-10(15-16-11)13-6-12(19)17-7-14-8-3-1-2-4-9(8)17/h1-4,7H,5-6H2,(H,13,15)(H,16,18)
InChIKeyAIWMAEMSDVAYKR-UHFFFAOYSA-N
XLogP0.10
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one?
The IUPAC name of 5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one (CID 166596599) is 5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one.
What is the SMILES notation for 5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one?
The canonical SMILES for 5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one is O=C1C/C(=N\CC(=O)n2cnc3ccccc32)NN1.
What is the InChIKey of 5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one?
The InChIKey is AIWMAEMSDVAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c18-11-5-10(15-16-11)13-6-12(19)17-7-14-8-3-1-2-4-9(8)17/h1-4,7H,5-6H2,(H,13,15)(H,16,18).
What are the key properties of 5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one?
5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one has a molecular weight of 257.25 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzimidazol-1-yl)-2-oxoethyl]iminopyrazolidin-3-one is sourced from PubChem (CID 166596599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).