7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C12H15N3O3 — CID 79003061

IUPAC7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)C3CC=CC3)C2)N1
InChIInChI=1S/C12H15N3O3/c16-9(8-3-1-2-4-8)15-6-5-12(7-15)10(17)13-11(18)14-12/h1-2,8H,3-7H2,(H2,13,14,17,18)
InChIKeyVXKJRUHXKPMECH-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.24
Rot. Bonds1

About 7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 79003061) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID79003061
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)C3CC=CC3)C2)N1
InChIInChI=1S/C12H15N3O3/c16-9(8-3-1-2-4-8)15-6-5-12(7-15)10(17)13-11(18)14-12/h1-2,8H,3-7H2,(H2,13,14,17,18)
InChIKeyVXKJRUHXKPMECH-UHFFFAOYSA-N
XLogP-0.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 79003061) is 7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)C3CC=CC3)C2)N1.
What is the InChIKey of 7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is VXKJRUHXKPMECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-9(8-3-1-2-4-8)15-6-5-12(7-15)10(17)13-11(18)14-12/h1-2,8H,3-7H2,(H2,13,14,17,18).
What are the key properties of 7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 249.27 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopent-3-ene-1-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 79003061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).