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

C8H13N3O4 — CID 118541150

IUPAC5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)C1(NO)C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H13N3O4/c1-3-4(2)8(11-15)5(12)9-7(14)10-6(8)13/h4,11,15H,3H2,1-2H3,(H2,9,10,12,13,14)
InChIKeyMWKKUEBDAMBDEC-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.88
Rot. Bonds3

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

5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione (PubChem CID 118541150) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is 5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione
PubChem CID118541150
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)C1(NO)C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H13N3O4/c1-3-4(2)8(11-15)5(12)9-7(14)10-6(8)13/h4,11,15H,3H2,1-2H3,(H2,9,10,12,13,14)
InChIKeyMWKKUEBDAMBDEC-UHFFFAOYSA-N
XLogP-0.88
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.88
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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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione (CID 118541150) is 5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione is CCC(C)C1(NO)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione?
The InChIKey is MWKKUEBDAMBDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-3-4(2)8(11-15)5(12)9-7(14)10-6(8)13/h4,11,15H,3H2,1-2H3,(H2,9,10,12,13,14).
What are the key properties of 5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione?
5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione has a molecular weight of 215.21 g/mol, XLogP of -0.88, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 118541150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).