1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione

C12H11N3O3 — CID 117364388

IUPAC1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione
SMILESO=C=NCc1ccccc1N1CC(=O)NCC1=O
InChIInChI=1S/C12H11N3O3/c16-8-13-5-9-3-1-2-4-10(9)15-7-11(17)14-6-12(15)18/h1-4H,5-7H2,(H,14,17)
InChIKeyNGNKGWDTIRLRIG-UHFFFAOYSA-N
MW245.24 g/mol
LogP-0.01
Rot. Bonds3

About 1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione

1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione (PubChem CID 117364388) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione
PubChem CID117364388
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione
SMILESO=C=NCc1ccccc1N1CC(=O)NCC1=O
InChIInChI=1S/C12H11N3O3/c16-8-13-5-9-3-1-2-4-10(9)15-7-11(17)14-6-12(15)18/h1-4H,5-7H2,(H,14,17)
InChIKeyNGNKGWDTIRLRIG-UHFFFAOYSA-N
XLogP-0.01
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-0.01
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-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione?
The IUPAC name of 1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione (CID 117364388) is 1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione.
What is the SMILES notation for 1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione?
The canonical SMILES for 1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione is O=C=NCc1ccccc1N1CC(=O)NCC1=O.
What is the InChIKey of 1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione?
The InChIKey is NGNKGWDTIRLRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-8-13-5-9-3-1-2-4-10(9)15-7-11(17)14-6-12(15)18/h1-4H,5-7H2,(H,14,17).
What are the key properties of 1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione?
1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione has a molecular weight of 245.24 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(isocyanatomethyl)phenyl]piperazine-2,5-dione is sourced from PubChem (CID 117364388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).