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

C13H21BrN2O2 — CID 65011583

IUPAC3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)C(CBr)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C13H21BrN2O2/c1-9(2)10(7-14)8-16-11(17)13(15-12(16)18)5-3-4-6-13/h9-10H,3-8H2,1-2H3,(H,15,18)
InChIKeySZPMXHNVJOORJN-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.52
Rot. Bonds4

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

3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 65011583) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID65011583
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)C(CBr)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C13H21BrN2O2/c1-9(2)10(7-14)8-16-11(17)13(15-12(16)18)5-3-4-6-13/h9-10H,3-8H2,1-2H3,(H,15,18)
InChIKeySZPMXHNVJOORJN-UHFFFAOYSA-N
XLogP2.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.52
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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Related Compounds

3-[2-(bromomethyl)-3-methylbutyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 65011638
3-(3-bromo-2-methylpropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 64995551
3-(3-bromo-2-methylpropyl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 64995612
3-[2-(bromomethyl)-3-methylbutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 65011693
3-(3-bromo-2-hydroxypropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 112560051
3-(3-bromo-2-methylpropyl)-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 64995610
3-(3-bromo-2-phenylpropyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 65014536
methyl 2-bromo-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 81091939
3-[[1-(bromomethyl)cyclohexyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 65002385
3-butyl-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 13436719
8-ethyl-3-(2-methylpropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7568235
7-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 111476758

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 65011583) is 3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is CC(C)C(CBr)CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is SZPMXHNVJOORJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-9(2)10(7-14)8-16-11(17)13(15-12(16)18)5-3-4-6-13/h9-10H,3-8H2,1-2H3,(H,15,18).
What are the key properties of 3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 317.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3-methylbutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 65011583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).