6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one

C14H7F2N3O3 — CID 23354059

IUPAC6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(F)c(F)c([N+](=O)[O-])c2nc1-c1ccccc1
InChIInChI=1S/C14H7F2N3O3/c15-8-6-9-12(13(10(8)16)19(21)22)18-11(14(20)17-9)7-4-2-1-3-5-7/h1-6H,(H,17,20)
InChIKeyIKCXLHDEQFKFBG-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.78
Rot. Bonds2

About 6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one

6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one (PubChem CID 23354059) has the molecular formula C14H7F2N3O3 and a molecular weight of 303.22 g/mol. Its IUPAC name is 6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one
PubChem CID23354059
Molecular FormulaC14H7F2N3O3
Molecular Weight303.22 g/mol
Exact Mass303.05
IUPAC Name6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(F)c(F)c([N+](=O)[O-])c2nc1-c1ccccc1
InChIInChI=1S/C14H7F2N3O3/c15-8-6-9-12(13(10(8)16)19(21)22)18-11(14(20)17-9)7-4-2-1-3-5-7/h1-6H,(H,17,20)
InChIKeyIKCXLHDEQFKFBG-UHFFFAOYSA-N
XLogP2.78
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one?
The IUPAC name of 6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one (CID 23354059) is 6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one.
What is the SMILES notation for 6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one?
The canonical SMILES for 6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one is O=c1[nH]c2cc(F)c(F)c([N+](=O)[O-])c2nc1-c1ccccc1.
What is the InChIKey of 6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one?
The InChIKey is IKCXLHDEQFKFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2N3O3/c15-8-6-9-12(13(10(8)16)19(21)22)18-11(14(20)17-9)7-4-2-1-3-5-7/h1-6H,(H,17,20).
What are the key properties of 6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one?
6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one has a molecular weight of 303.22 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-5-nitro-3-phenyl-1H-quinoxalin-2-one is sourced from PubChem (CID 23354059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).