5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione

C11H11N3O4 — CID 118541158

IUPAC5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cc2ccccc2)(NO)C(=O)N1
InChIInChI=1S/C11H11N3O4/c15-8-11(14-18,9(16)13-10(17)12-8)6-7-4-2-1-3-5-7/h1-5,14,18H,6H2,(H2,12,13,15,16,17)
InChIKeyZZKWKDYVRIGZOG-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.69
Rot. Bonds3

About 5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione

5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione (PubChem CID 118541158) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione
PubChem CID118541158
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cc2ccccc2)(NO)C(=O)N1
InChIInChI=1S/C11H11N3O4/c15-8-11(14-18,9(16)13-10(17)12-8)6-7-4-2-1-3-5-7/h1-5,14,18H,6H2,(H2,12,13,15,16,17)
InChIKeyZZKWKDYVRIGZOG-UHFFFAOYSA-N
XLogP-0.69
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Phenobarbital
CID 4763
Phenallymal
CID 8274
Phenylmethylbarbituric acid
CID 66160
5-Benzyl-1,3-diazinane-2,4,6-trione
CID 260790
Benzylbutylbarbiturate
CID 48575
5-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 4576911
5-Phenylbarbituric acid
CID 89646
5-[(4-Fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 573040
Barbituric acid, 5-benzyl-5-ethyl-
CID 37405
Barbituric acid, 5-phenyl-5-propyl-
CID 41866
Barbituric acid, 5-benzyl-5-isopropenyl-
CID 48582
5-Ethyl-5-(~2~H_5_)phenylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 16217597

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione (CID 118541158) is 5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(Cc2ccccc2)(NO)C(=O)N1.
What is the InChIKey of 5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZZKWKDYVRIGZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-8-11(14-18,9(16)13-10(17)12-8)6-7-4-2-1-3-5-7/h1-5,14,18H,6H2,(H2,12,13,15,16,17).
What are the key properties of 5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione?
5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione has a molecular weight of 249.23 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 118541158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).