8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione

C13H9ClF2N2O3 — CID 115948988

IUPAC8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESO=C1NC(=O)C2(CCC2)C(=O)N1c1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H9ClF2N2O3/c14-7-4-6(15)5-8(16)9(7)18-11(20)13(2-1-3-13)10(19)17-12(18)21/h4-5H,1-3H2,(H,17,19,21)
InChIKeyZJWHPDXSZYTKCK-UHFFFAOYSA-N
MW314.68 g/mol
LogP2.37
Rot. Bonds1

About 8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione

8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione (PubChem CID 115948988) has the molecular formula C13H9ClF2N2O3 and a molecular weight of 314.68 g/mol. Its IUPAC name is 8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione.

Molecular Properties

Compound Name8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
PubChem CID115948988
Molecular FormulaC13H9ClF2N2O3
Molecular Weight314.68 g/mol
Exact Mass314.03
IUPAC Name8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESO=C1NC(=O)C2(CCC2)C(=O)N1c1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H9ClF2N2O3/c14-7-4-6(15)5-8(16)9(7)18-11(20)13(2-1-3-13)10(19)17-12(18)21/h4-5H,1-3H2,(H,17,19,21)
InChIKeyZJWHPDXSZYTKCK-UHFFFAOYSA-N
XLogP2.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The IUPAC name of 8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione (CID 115948988) is 8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione.
What is the SMILES notation for 8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The canonical SMILES for 8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione is O=C1NC(=O)C2(CCC2)C(=O)N1c1c(F)cc(F)cc1Cl.
What is the InChIKey of 8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The InChIKey is ZJWHPDXSZYTKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O3/c14-7-4-6(15)5-8(16)9(7)18-11(20)13(2-1-3-13)10(19)17-12(18)21/h4-5H,1-3H2,(H,17,19,21).
What are the key properties of 8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione has a molecular weight of 314.68 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4,6-difluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione is sourced from PubChem (CID 115948988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).