1-butyl-1,3-diazinane-2,4,6-trione

C8H12N2O3 — CID 4736903

IUPAC1-butyl-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C8H12N2O3/c1-2-3-4-10-7(12)5-6(11)9-8(10)13/h2-5H2,1H3,(H,9,11,13)
InChIKeyHBJDKUILXQYCHV-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.25
Rot. Bonds3

About 1-butyl-1,3-diazinane-2,4,6-trione

1-butyl-1,3-diazinane-2,4,6-trione (PubChem CID 4736903) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-butyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-1,3-diazinane-2,4,6-trione
PubChem CID4736903
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-butyl-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C8H12N2O3/c1-2-3-4-10-7(12)5-6(11)9-8(10)13/h2-5H2,1H3,(H,9,11,13)
InChIKeyHBJDKUILXQYCHV-UHFFFAOYSA-N
XLogP0.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-butyl-1,3-diazinane-2,4,6-trione (CID 4736903) is 1-butyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-butyl-1,3-diazinane-2,4,6-trione?
The InChIKey is HBJDKUILXQYCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-3-4-10-7(12)5-6(11)9-8(10)13/h2-5H2,1H3,(H,9,11,13).
What are the key properties of 1-butyl-1,3-diazinane-2,4,6-trione?
1-butyl-1,3-diazinane-2,4,6-trione has a molecular weight of 184.19 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4736903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).