6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione

C8H11N3O2 — CID 79501692

IUPAC6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione
SMILESCNCC1=NC(=O)C2(CC2)C(=O)N1
InChIInChI=1S/C8H11N3O2/c1-9-4-5-10-6(12)8(2-3-8)7(13)11-5/h9H,2-4H2,1H3,(H,10,11,12,13)
InChIKeyWJQWSUOPDDVSAB-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.96
Rot. Bonds2

About 6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione

6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione (PubChem CID 79501692) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione.

Molecular Properties

Compound Name6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione
PubChem CID79501692
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione
SMILESCNCC1=NC(=O)C2(CC2)C(=O)N1
InChIInChI=1S/C8H11N3O2/c1-9-4-5-10-6(12)8(2-3-8)7(13)11-5/h9H,2-4H2,1H3,(H,10,11,12,13)
InChIKeyWJQWSUOPDDVSAB-UHFFFAOYSA-N
XLogP-0.96
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione?
The IUPAC name of 6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione (CID 79501692) is 6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione.
What is the SMILES notation for 6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione?
The canonical SMILES for 6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione is CNCC1=NC(=O)C2(CC2)C(=O)N1.
What is the InChIKey of 6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione?
The InChIKey is WJQWSUOPDDVSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-9-4-5-10-6(12)8(2-3-8)7(13)11-5/h9H,2-4H2,1H3,(H,10,11,12,13).
What are the key properties of 6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione?
6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione has a molecular weight of 181.19 g/mol, XLogP of -0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylaminomethyl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione is sourced from PubChem (CID 79501692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).