3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione

C9H13BrN2O2 — CID 24689256

IUPAC3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCBr
InChIInChI=1S/C9H13BrN2O2/c10-5-6-12-7(13)9(11-8(12)14)3-1-2-4-9/h1-6H2,(H,11,14)
InChIKeyYMGZPVIVRDIJAI-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.25
Rot. Bonds2

About 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione

3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 24689256) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID24689256
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCBr
InChIInChI=1S/C9H13BrN2O2/c10-5-6-12-7(13)9(11-8(12)14)3-1-2-4-9/h1-6H2,(H,11,14)
InChIKeyYMGZPVIVRDIJAI-UHFFFAOYSA-N
XLogP1.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 24689256) is 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1CCBr.
What is the InChIKey of 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is YMGZPVIVRDIJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c10-5-6-12-7(13)9(11-8(12)14)3-1-2-4-9/h1-6H2,(H,11,14).
What are the key properties of 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 261.12 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 24689256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).