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

C11H10BrN3O4 — CID 106854189

IUPAC7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)c3ccoc3Br)C2)N1
InChIInChI=1S/C11H10BrN3O4/c12-7-6(1-4-19-7)8(16)15-3-2-11(5-15)9(17)13-10(18)14-11/h1,4H,2-3,5H2,(H2,13,14,17,18)
InChIKeyXLZMCFBAJJMHEJ-UHFFFAOYSA-N
MW328.12 g/mol
LogP0.47
Rot. Bonds1

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

7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 106854189) has the molecular formula C11H10BrN3O4 and a molecular weight of 328.12 g/mol. Its IUPAC name is 7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID106854189
Molecular FormulaC11H10BrN3O4
Molecular Weight328.12 g/mol
Exact Mass326.99
IUPAC Name7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)c3ccoc3Br)C2)N1
InChIInChI=1S/C11H10BrN3O4/c12-7-6(1-4-19-7)8(16)15-3-2-11(5-15)9(17)13-10(18)14-11/h1,4H,2-3,5H2,(H2,13,14,17,18)
InChIKeyXLZMCFBAJJMHEJ-UHFFFAOYSA-N
XLogP0.47
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 50.47
H-Bond Donors ≤ 52
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 7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 106854189) is 7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)c3ccoc3Br)C2)N1.
What is the InChIKey of 7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is XLZMCFBAJJMHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4/c12-7-6(1-4-19-7)8(16)15-3-2-11(5-15)9(17)13-10(18)14-11/h1,4H,2-3,5H2,(H2,13,14,17,18).
What are the key properties of 7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 328.12 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 106854189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).