7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione

C12H13N3O2 — CID 81166900

IUPAC7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESNc1cccc(N2C(=O)NC3(CCC3)C2=O)c1
InChIInChI=1S/C12H13N3O2/c13-8-3-1-4-9(7-8)15-10(16)12(5-2-6-12)14-11(15)17/h1,3-4,7H,2,5-6,13H2,(H,14,17)
InChIKeyXBYKJVJYGGFKLU-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.25
Rot. Bonds1

About 7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione

7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 81166900) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID81166900
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESNc1cccc(N2C(=O)NC3(CCC3)C2=O)c1
InChIInChI=1S/C12H13N3O2/c13-8-3-1-4-9(7-8)15-10(16)12(5-2-6-12)14-11(15)17/h1,3-4,7H,2,5-6,13H2,(H,14,17)
InChIKeyXBYKJVJYGGFKLU-UHFFFAOYSA-N
XLogP1.25
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione (CID 81166900) is 7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione is Nc1cccc(N2C(=O)NC3(CCC3)C2=O)c1.
What is the InChIKey of 7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is XBYKJVJYGGFKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-8-3-1-4-9(7-8)15-10(16)12(5-2-6-12)14-11(15)17/h1,3-4,7H,2,5-6,13H2,(H,14,17).
What are the key properties of 7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 231.25 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 81166900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).