7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione

C12H8FN3O5 — CID 115948970

IUPAC7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESO=C1NC(=O)C2(CC2)C(=O)N1c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H8FN3O5/c13-7-5-6(1-2-8(7)16(20)21)15-10(18)12(3-4-12)9(17)14-11(15)19/h1-2,5H,3-4H2,(H,14,17,19)
InChIKeyCCNLXEAZIUDLBJ-UHFFFAOYSA-N
MW293.21 g/mol
LogP1.10
Rot. Bonds2

About 7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione

7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione (PubChem CID 115948970) has the molecular formula C12H8FN3O5 and a molecular weight of 293.21 g/mol. Its IUPAC name is 7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione.

Molecular Properties

Compound Name7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
PubChem CID115948970
Molecular FormulaC12H8FN3O5
Molecular Weight293.21 g/mol
Exact Mass293.04
IUPAC Name7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESO=C1NC(=O)C2(CC2)C(=O)N1c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H8FN3O5/c13-7-5-6(1-2-8(7)16(20)21)15-10(18)12(3-4-12)9(17)14-11(15)19/h1-2,5H,3-4H2,(H,14,17,19)
InChIKeyCCNLXEAZIUDLBJ-UHFFFAOYSA-N
XLogP1.10
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 104782111
7-(3-chloro-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112599086
7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112598960
7-(2,3-dihydro-1H-inden-5-yl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115946320
7-(5-chloro-2-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112599284
8-(3-bromo-4-chlorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115948707
9-(4-bromo-3-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115946332
9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115948201
1-(4-fluoro-3-nitrophenyl)pyrrole-2,5-dione
CID 2783302
8-(5-bromo-2-fluorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115946867
8-(3-chlorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 112598235
8-phenyl-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 112598541

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The IUPAC name of 7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione (CID 115948970) is 7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione.
What is the SMILES notation for 7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The canonical SMILES for 7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione is O=C1NC(=O)C2(CC2)C(=O)N1c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The InChIKey is CCNLXEAZIUDLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O5/c13-7-5-6(1-2-8(7)16(20)21)15-10(18)12(3-4-12)9(17)14-11(15)19/h1-2,5H,3-4H2,(H,14,17,19).
What are the key properties of 7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione has a molecular weight of 293.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione is sourced from PubChem (CID 115948970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).