5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione

C13H16N2O3 — CID 123782083

IUPAC5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione
SMILESCCC1NN(O)C(=O)C(=O)C1Cc1ccccc1
InChIInChI=1S/C13H16N2O3/c1-2-11-10(8-9-6-4-3-5-7-9)12(16)13(17)15(18)14-11/h3-7,10-11,14,18H,2,8H2,1H3
InChIKeyDFUUTHVEQMESRB-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.93
Rot. Bonds3

About 5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione

5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione (PubChem CID 123782083) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione.

Molecular Properties

Compound Name5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione
PubChem CID123782083
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione
SMILESCCC1NN(O)C(=O)C(=O)C1Cc1ccccc1
InChIInChI=1S/C13H16N2O3/c1-2-11-10(8-9-6-4-3-5-7-9)12(16)13(17)15(18)14-11/h3-7,10-11,14,18H,2,8H2,1H3
InChIKeyDFUUTHVEQMESRB-UHFFFAOYSA-N
XLogP0.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione?
The IUPAC name of 5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione (CID 123782083) is 5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione.
What is the SMILES notation for 5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione?
The canonical SMILES for 5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione is CCC1NN(O)C(=O)C(=O)C1Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione?
The InChIKey is DFUUTHVEQMESRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-11-10(8-9-6-4-3-5-7-9)12(16)13(17)15(18)14-11/h3-7,10-11,14,18H,2,8H2,1H3.
What are the key properties of 5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione?
5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione has a molecular weight of 248.28 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-ethyl-2-hydroxydiazinane-3,4-dione is sourced from PubChem (CID 123782083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).