1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione

C16H17N3O3 — CID 117482192

IUPAC1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione
SMILESO=C=NC1(c2ccc(N3CCNC(=O)C3=O)cc2)CCCC1
InChIInChI=1S/C16H17N3O3/c20-11-18-16(7-1-2-8-16)12-3-5-13(6-4-12)19-10-9-17-14(21)15(19)22/h3-6H,1-2,7-10H2,(H,17,21)
InChIKeyLGZVBLDZAJYGPD-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.25
Rot. Bonds3

About 1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione

1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione (PubChem CID 117482192) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione
PubChem CID117482192
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione
SMILESO=C=NC1(c2ccc(N3CCNC(=O)C3=O)cc2)CCCC1
InChIInChI=1S/C16H17N3O3/c20-11-18-16(7-1-2-8-16)12-3-5-13(6-4-12)19-10-9-17-14(21)15(19)22/h3-6H,1-2,7-10H2,(H,17,21)
InChIKeyLGZVBLDZAJYGPD-UHFFFAOYSA-N
XLogP1.25
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
2-[4-(1-isocyanatocyclopentyl)phenyl]-1,2-oxazolidin-3-one
CID 117433524
1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one
CID 117459665
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one
CID 117396325
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
CID 117113050
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione
CID 117463834
1-[4-(2-hydroxypropyl)phenyl]piperazine-2,3-dione
CID 117373466
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
1-(2,2-dimethylpropyl)-4-(1-isocyanatocyclopentyl)benzene
CID 117397155

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione?
The IUPAC name of 1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione (CID 117482192) is 1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione?
The canonical SMILES for 1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione is O=C=NC1(c2ccc(N3CCNC(=O)C3=O)cc2)CCCC1.
What is the InChIKey of 1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione?
The InChIKey is LGZVBLDZAJYGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-11-18-16(7-1-2-8-16)12-3-5-13(6-4-12)19-10-9-17-14(21)15(19)22/h3-6H,1-2,7-10H2,(H,17,21).
What are the key properties of 1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione?
1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione has a molecular weight of 299.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione is sourced from PubChem (CID 117482192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).