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

C7H10BrN3O4S — CID 83085989

IUPAC7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)CBr)C2)N1
InChIInChI=1S/C7H10BrN3O4S/c8-4-16(14,15)11-2-1-7(3-11)5(12)9-6(13)10-7/h1-4H2,(H2,9,10,12,13)
InChIKeyQKOZTIYBHSSAGM-UHFFFAOYSA-N
MW312.15 g/mol
LogP-1.05
Rot. Bonds2

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

7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 83085989) has the molecular formula C7H10BrN3O4S and a molecular weight of 312.15 g/mol. Its IUPAC name is 7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID83085989
Molecular FormulaC7H10BrN3O4S
Molecular Weight312.15 g/mol
Exact Mass310.96
IUPAC Name7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)CBr)C2)N1
InChIInChI=1S/C7H10BrN3O4S/c8-4-16(14,15)11-2-1-7(3-11)5(12)9-6(13)10-7/h1-4H2,(H2,9,10,12,13)
InChIKeyQKOZTIYBHSSAGM-UHFFFAOYSA-N
XLogP-1.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 83085989) is 7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(S(=O)(=O)CBr)C2)N1.
What is the InChIKey of 7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is QKOZTIYBHSSAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O4S/c8-4-16(14,15)11-2-1-7(3-11)5(12)9-6(13)10-7/h1-4H2,(H2,9,10,12,13).
What are the key properties of 7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 312.15 g/mol, XLogP of -1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 83085989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).