8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C11H15N3O3 — CID 22244288

IUPAC8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)C(=O)N1CC2CC1C1C(=O)NC(=O)N21
InChIInChI=1S/C11H15N3O3/c1-5(2)10(16)13-4-6-3-7(13)8-9(15)12-11(17)14(6)8/h5-8H,3-4H2,1-2H3,(H,12,15,17)
InChIKeyUPJSPEQXFIEWNV-UHFFFAOYSA-N
MW237.26 g/mol
LogP-0.45
Rot. Bonds1

About 8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 22244288) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID22244288
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)C(=O)N1CC2CC1C1C(=O)NC(=O)N21
InChIInChI=1S/C11H15N3O3/c1-5(2)10(16)13-4-6-3-7(13)8-9(15)12-11(17)14(6)8/h5-8H,3-4H2,1-2H3,(H,12,15,17)
InChIKeyUPJSPEQXFIEWNV-UHFFFAOYSA-N
XLogP-0.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 22244288) is 8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)C(=O)N1CC2CC1C1C(=O)NC(=O)N21.
What is the InChIKey of 8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is UPJSPEQXFIEWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-5(2)10(16)13-4-6-3-7(13)8-9(15)12-11(17)14(6)8/h5-8H,3-4H2,1-2H3,(H,12,15,17).
What are the key properties of 8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 237.26 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 22244288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).