3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one

C22H11F5N4O2 — CID 171981705

IUPAC3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
SMILESO=C(/C(=N/Nc1ccccc1)c1nc2ccccc2[nH]c1=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H11F5N4O2/c23-14-13(15(24)17(26)18(27)16(14)25)21(32)19(31-30-10-6-2-1-3-7-10)20-22(33)29-12-9-5-4-8-11(12)28-20/h1-9,30H,(H,29,33)/b31-19+
InChIKeyZCYGTKRRUVAIMK-ZCTHSVRISA-N
MW458.35 g/mol
LogP4.32
Rot. Bonds5

About 3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one

3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one (PubChem CID 171981705) has the molecular formula C22H11F5N4O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
PubChem CID171981705
Molecular FormulaC22H11F5N4O2
Molecular Weight458.35 g/mol
Exact Mass458.08
IUPAC Name3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
SMILESO=C(/C(=N/Nc1ccccc1)c1nc2ccccc2[nH]c1=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H11F5N4O2/c23-14-13(15(24)17(26)18(27)16(14)25)21(32)19(31-30-10-6-2-1-3-7-10)20-22(33)29-12-9-5-4-8-11(12)28-20/h1-9,30H,(H,29,33)/b31-19+
InChIKeyZCYGTKRRUVAIMK-ZCTHSVRISA-N
XLogP4.32
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one (CID 171981705) is 3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one is O=C(/C(=N/Nc1ccccc1)c1nc2ccccc2[nH]c1=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one?
The InChIKey is ZCYGTKRRUVAIMK-ZCTHSVRISA-N. The full InChI is InChI=1S/C22H11F5N4O2/c23-14-13(15(24)17(26)18(27)16(14)25)21(32)19(31-30-10-6-2-1-3-7-10)20-22(33)29-12-9-5-4-8-11(12)28-20/h1-9,30H,(H,29,33)/b31-19+.
What are the key properties of 3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one?
3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one has a molecular weight of 458.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 171981705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).