7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C13H13N3O3 — CID 78996098

IUPAC7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)c3ccccc3)C2)N1
InChIInChI=1S/C13H13N3O3/c17-10(9-4-2-1-3-5-9)16-7-6-13(8-16)11(18)14-12(19)15-13/h1-5H,6-8H2,(H2,14,15,18,19)
InChIKeyXBNLPFPGSKOCJV-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.11
Rot. Bonds1

About 7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996098) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996098
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)c3ccccc3)C2)N1
InChIInChI=1S/C13H13N3O3/c17-10(9-4-2-1-3-5-9)16-7-6-13(8-16)11(18)14-12(19)15-13/h1-5H,6-8H2,(H2,14,15,18,19)
InChIKeyXBNLPFPGSKOCJV-UHFFFAOYSA-N
XLogP0.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.11
H-Bond Donors ≤ 52
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 7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996098) is 7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)c3ccccc3)C2)N1.
What is the InChIKey of 7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is XBNLPFPGSKOCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-10(9-4-2-1-3-5-9)16-7-6-13(8-16)11(18)14-12(19)15-13/h1-5H,6-8H2,(H2,14,15,18,19).
What are the key properties of 7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 259.26 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).