3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one

C14H7FIN3O3 — CID 59734281

IUPAC3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cccc([N+](=O)[O-])c2nc1-c1cccc(I)c1F
InChIInChI=1S/C14H7FIN3O3/c15-11-7(3-1-4-8(11)16)12-14(20)17-9-5-2-6-10(19(21)22)13(9)18-12/h1-6H,(H,17,20)
InChIKeyXFSGWUDECLBTSD-UHFFFAOYSA-N
MW411.13 g/mol
LogP3.24
Rot. Bonds2

About 3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one

3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one (PubChem CID 59734281) has the molecular formula C14H7FIN3O3 and a molecular weight of 411.13 g/mol. Its IUPAC name is 3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one
PubChem CID59734281
Molecular FormulaC14H7FIN3O3
Molecular Weight411.13 g/mol
Exact Mass410.95
IUPAC Name3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cccc([N+](=O)[O-])c2nc1-c1cccc(I)c1F
InChIInChI=1S/C14H7FIN3O3/c15-11-7(3-1-4-8(11)16)12-14(20)17-9-5-2-6-10(19(21)22)13(9)18-12/h1-6H,(H,17,20)
InChIKeyXFSGWUDECLBTSD-UHFFFAOYSA-N
XLogP3.24
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.13
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one (CID 59734281) is 3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one is O=c1[nH]c2cccc([N+](=O)[O-])c2nc1-c1cccc(I)c1F.
What is the InChIKey of 3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one?
The InChIKey is XFSGWUDECLBTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FIN3O3/c15-11-7(3-1-4-8(11)16)12-14(20)17-9-5-2-6-10(19(21)22)13(9)18-12/h1-6H,(H,17,20).
What are the key properties of 3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one?
3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one has a molecular weight of 411.13 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-iodophenyl)-5-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 59734281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).