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

C11H17N3O3 — CID 78996234

IUPAC7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCCCC(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C11H17N3O3/c1-2-3-4-8(15)14-6-5-11(7-14)9(16)12-10(17)13-11/h2-7H2,1H3,(H2,12,13,16,17)
InChIKeyKPUWSZQWUAETDJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.01
Rot. Bonds3

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

7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996234) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996234
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCCCC(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C11H17N3O3/c1-2-3-4-8(15)14-6-5-11(7-14)9(16)12-10(17)13-11/h2-7H2,1H3,(H2,12,13,16,17)
InChIKeyKPUWSZQWUAETDJ-UHFFFAOYSA-N
XLogP-0.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.01
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-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996234) is 7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CCCCC(=O)N1CCC2(C1)NC(=O)NC2=O.
What is the InChIKey of 7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is KPUWSZQWUAETDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-3-4-8(15)14-6-5-11(7-14)9(16)12-10(17)13-11/h2-7H2,1H3,(H2,12,13,16,17).
What are the key properties of 7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 239.27 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).