1-(4-isocyanatophenyl)piperazin-2-one

C11H11N3O2 — CID 169355004

IUPAC1-(4-isocyanatophenyl)piperazin-2-one
SMILESO=C=Nc1ccc(N2CCNCC2=O)cc1
InChIInChI=1S/C11H11N3O2/c15-8-13-9-1-3-10(4-2-9)14-6-5-12-7-11(14)16/h1-4,12H,5-7H2
InChIKeyFUVCZICLOYYPJW-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.59
Rot. Bonds2

About 1-(4-isocyanatophenyl)piperazin-2-one

1-(4-isocyanatophenyl)piperazin-2-one (PubChem CID 169355004) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-(4-isocyanatophenyl)piperazin-2-one.

Molecular Properties

Compound Name1-(4-isocyanatophenyl)piperazin-2-one
PubChem CID169355004
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-(4-isocyanatophenyl)piperazin-2-one
SMILESO=C=Nc1ccc(N2CCNCC2=O)cc1
InChIInChI=1S/C11H11N3O2/c15-8-13-9-1-3-10(4-2-9)14-6-5-12-7-11(14)16/h1-4,12H,5-7H2
InChIKeyFUVCZICLOYYPJW-UHFFFAOYSA-N
XLogP0.59
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanatophenyl)piperazin-2-one?
The IUPAC name of 1-(4-isocyanatophenyl)piperazin-2-one (CID 169355004) is 1-(4-isocyanatophenyl)piperazin-2-one.
What is the SMILES notation for 1-(4-isocyanatophenyl)piperazin-2-one?
The canonical SMILES for 1-(4-isocyanatophenyl)piperazin-2-one is O=C=Nc1ccc(N2CCNCC2=O)cc1.
What is the InChIKey of 1-(4-isocyanatophenyl)piperazin-2-one?
The InChIKey is FUVCZICLOYYPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-8-13-9-1-3-10(4-2-9)14-6-5-12-7-11(14)16/h1-4,12H,5-7H2.
What are the key properties of 1-(4-isocyanatophenyl)piperazin-2-one?
1-(4-isocyanatophenyl)piperazin-2-one has a molecular weight of 217.23 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanatophenyl)piperazin-2-one is sourced from PubChem (CID 169355004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).