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

C14H18N2O3 — CID 112597692

IUPAC1-(1-adamantyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1
InChIInChI=1S/C14H18N2O3/c17-11-4-12(18)16(13(19)15-11)14-5-8-1-9(6-14)3-10(2-8)7-14/h8-10H,1-7H2,(H,15,17,19)
InChIKeyLKIGLXNDUSBBJY-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.42
Rot. Bonds1

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

1-(1-adamantyl)-1,3-diazinane-2,4,6-trione (PubChem CID 112597692) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(1-adamantyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-adamantyl)-1,3-diazinane-2,4,6-trione
PubChem CID112597692
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(1-adamantyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1
InChIInChI=1S/C14H18N2O3/c17-11-4-12(18)16(13(19)15-11)14-5-8-1-9(6-14)3-10(2-8)7-14/h8-10H,1-7H2,(H,15,17,19)
InChIKeyLKIGLXNDUSBBJY-UHFFFAOYSA-N
XLogP1.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.42
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-(1-adamantyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(1-adamantyl)-1,3-diazinane-2,4,6-trione (CID 112597692) is 1-(1-adamantyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-adamantyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(1-adamantyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1.
What is the InChIKey of 1-(1-adamantyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LKIGLXNDUSBBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-11-4-12(18)16(13(19)15-11)14-5-8-1-9(6-14)3-10(2-8)7-14/h8-10H,1-7H2,(H,15,17,19).
What are the key properties of 1-(1-adamantyl)-1,3-diazinane-2,4,6-trione?
1-(1-adamantyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 262.31 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112597692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).