1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione

C11H11N3O4 — CID 135966817

IUPAC1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione
SMILESO=C1NCCN(N=Cc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C11H11N3O4/c15-8-2-1-7(5-9(8)16)6-13-14-4-3-12-10(17)11(14)18/h1-2,5-6,15-16H,3-4H2,(H,12,17)
InChIKeyOPQYATLWBAHXEI-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.61
Rot. Bonds2

About 1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione

1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione (PubChem CID 135966817) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione
PubChem CID135966817
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione
SMILESO=C1NCCN(N=Cc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C11H11N3O4/c15-8-2-1-7(5-9(8)16)6-13-14-4-3-12-10(17)11(14)18/h1-2,5-6,15-16H,3-4H2,(H,12,17)
InChIKeyOPQYATLWBAHXEI-UHFFFAOYSA-N
XLogP-0.61
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione?
The IUPAC name of 1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione (CID 135966817) is 1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione.
What is the SMILES notation for 1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione?
The canonical SMILES for 1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione is O=C1NCCN(N=Cc2ccc(O)c(O)c2)C1=O.
What is the InChIKey of 1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione?
The InChIKey is OPQYATLWBAHXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-8-2-1-7(5-9(8)16)6-13-14-4-3-12-10(17)11(14)18/h1-2,5-6,15-16H,3-4H2,(H,12,17).
What are the key properties of 1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione?
1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione has a molecular weight of 249.23 g/mol, XLogP of -0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxyphenyl)methylideneamino]piperazine-2,3-dione is sourced from PubChem (CID 135966817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).