4-(3-isocyanatophenyl)piperazin-2-one

C11H11N3O2 — CID 156634856

IUPAC4-(3-isocyanatophenyl)piperazin-2-one
SMILESO=C=Nc1cccc(N2CCNC(=O)C2)c1
InChIInChI=1S/C11H11N3O2/c15-8-13-9-2-1-3-10(6-9)14-5-4-12-11(16)7-14/h1-3,6H,4-5,7H2,(H,12,16)
InChIKeySURMMDODSFGKGF-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.59
Rot. Bonds2

About 4-(3-isocyanatophenyl)piperazin-2-one

4-(3-isocyanatophenyl)piperazin-2-one (PubChem CID 156634856) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-(3-isocyanatophenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(3-isocyanatophenyl)piperazin-2-one
PubChem CID156634856
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-(3-isocyanatophenyl)piperazin-2-one
SMILESO=C=Nc1cccc(N2CCNC(=O)C2)c1
InChIInChI=1S/C11H11N3O2/c15-8-13-9-2-1-3-10(6-9)14-5-4-12-11(16)7-14/h1-3,6H,4-5,7H2,(H,12,16)
InChIKeySURMMDODSFGKGF-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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Related Compounds

1-(3-isocyanatophenyl)-4-methylpiperazine
CID 156634839
1-(3-isocyanatophenyl)piperidin-2-one
CID 169355181
4-[2-(aminomethyl)-4-pyridinyl]piperazin-2-one
CID 62925510
4-(4-isocyanatophenyl)sulfonylpiperazin-2-one
CID 53417854
4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-2-one
CID 117005141
3-hydroxy-6-(3-oxopiperazin-1-yl)-1,3-dihydroindol-2-one
CID 43586643
4-(3-cyclopropyl-4-methylphenyl)piperazin-2-one
CID 155722146
4-(4-ethylphenyl)piperazin-2-one
CID 117005105
1-(3-methylphenyl)-1,4-diazocan-5-one
CID 117015438
(6S)-2-amino-3,6-dimethyl-6-[3-(3-oxopiperazin-1-yl)phenyl]-5H-pyrimidin-4-one
CID 59387987
4-(2-pyrrolidin-1-ylphenyl)piperazin-2-one
CID 168513641
2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide
CID 81278447

Frequently Asked Questions

What is the IUPAC name of 4-(3-isocyanatophenyl)piperazin-2-one?
The IUPAC name of 4-(3-isocyanatophenyl)piperazin-2-one (CID 156634856) is 4-(3-isocyanatophenyl)piperazin-2-one.
What is the SMILES notation for 4-(3-isocyanatophenyl)piperazin-2-one?
The canonical SMILES for 4-(3-isocyanatophenyl)piperazin-2-one is O=C=Nc1cccc(N2CCNC(=O)C2)c1.
What is the InChIKey of 4-(3-isocyanatophenyl)piperazin-2-one?
The InChIKey is SURMMDODSFGKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-8-13-9-2-1-3-10(6-9)14-5-4-12-11(16)7-14/h1-3,6H,4-5,7H2,(H,12,16).
What are the key properties of 4-(3-isocyanatophenyl)piperazin-2-one?
4-(3-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 4-(3-isocyanatophenyl)piperazin-2-one is sourced from PubChem (CID 156634856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).