1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione

C9H14N2O3 — CID 112597813

IUPAC1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)CN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H14N2O3/c1-9(2,3)5-11-7(13)4-6(12)10-8(11)14/h4-5H2,1-3H3,(H,10,12,14)
InChIKeyXPCFMLDHUPGPNM-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.50
Rot. Bonds1

About 1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione

1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione (PubChem CID 112597813) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione
PubChem CID112597813
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)CN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C9H14N2O3/c1-9(2,3)5-11-7(13)4-6(12)10-8(11)14/h4-5H2,1-3H3,(H,10,12,14)
InChIKeyXPCFMLDHUPGPNM-UHFFFAOYSA-N
XLogP0.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.50
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-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione (CID 112597813) is 1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione is CC(C)(C)CN1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XPCFMLDHUPGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,3)5-11-7(13)4-6(12)10-8(11)14/h4-5H2,1-3H3,(H,10,12,14).
What are the key properties of 1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione?
1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 198.22 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112597813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).