2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid

C8H11N3O4 — CID 123591962

IUPAC2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid
SMILESO=C1NC(=O)C2(CCNCC2C(=O)O)N1
InChIInChI=1S/C8H11N3O4/c12-5(13)4-3-9-2-1-8(4)6(14)10-7(15)11-8/h4,9H,1-3H2,(H,12,13)(H2,10,11,14,15)
InChIKeyUNTYXCPVLVRWAD-UHFFFAOYSA-N
MW213.19 g/mol
LogP-1.74
Rot. Bonds1

About 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid

2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid (PubChem CID 123591962) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid
PubChem CID123591962
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid
SMILESO=C1NC(=O)C2(CCNCC2C(=O)O)N1
InChIInChI=1S/C8H11N3O4/c12-5(13)4-3-9-2-1-8(4)6(14)10-7(15)11-8/h4,9H,1-3H2,(H,12,13)(H2,10,11,14,15)
InChIKeyUNTYXCPVLVRWAD-UHFFFAOYSA-N
XLogP-1.74
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid?
The IUPAC name of 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid (CID 123591962) is 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid is O=C1NC(=O)C2(CCNCC2C(=O)O)N1.
What is the InChIKey of 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid?
The InChIKey is UNTYXCPVLVRWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c12-5(13)4-3-9-2-1-8(4)6(14)10-7(15)11-8/h4,9H,1-3H2,(H,12,13)(H2,10,11,14,15).
What are the key properties of 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid?
2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -1.74, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid is sourced from PubChem (CID 123591962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).