3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one

C22H15N5O4 — CID 135497109

IUPAC3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one
SMILESO=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]c1=O)c1ccccc1
InChIInChI=1S/C22H15N5O4/c28-21(14-7-2-1-3-8-14)19(26-25-15-9-6-10-16(13-15)27(30)31)20-22(29)24-18-12-5-4-11-17(18)23-20/h1-13,25H,(H,24,29)/b26-19+
InChIKeyOTWFLBMCKBTIHZ-LGUFXXKBSA-N
MW413.39 g/mol
LogP3.53
Rot. Bonds6

About 3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one

3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one (PubChem CID 135497109) has the molecular formula C22H15N5O4 and a molecular weight of 413.39 g/mol. Its IUPAC name is 3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one
PubChem CID135497109
Molecular FormulaC22H15N5O4
Molecular Weight413.39 g/mol
Exact Mass413.11
IUPAC Name3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one
SMILESO=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]c1=O)c1ccccc1
InChIInChI=1S/C22H15N5O4/c28-21(14-7-2-1-3-8-14)19(26-25-15-9-6-10-16(13-15)27(30)31)20-22(29)24-18-12-5-4-11-17(18)23-20/h1-13,25H,(H,24,29)/b26-19+
InChIKeyOTWFLBMCKBTIHZ-LGUFXXKBSA-N
XLogP3.53
TPSA130.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

3-[(E)-N-anilino-C-(4-methoxybenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 135423303
3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one
CID 135545421
3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 171981705
N-(3-nitrophenyl)-2-(3-oxo-4H-quinoxalin-2-yl)acetamide
CID 10314160
3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136866789
(2Z)-2-[(3-fluorophenyl)hydrazinylidene]-2-(3-oxo-4H-quinoxalin-2-yl)acetaldehyde
CID 135822360
(2Z)-2-(3-oxo-4H-quinoxalin-2-yl)-2-(phenylhydrazinylidene)acetaldehyde
CID 135548597
N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide
CID 5083022
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(3-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 135499201
3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 3713737

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one (CID 135497109) is 3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one is O=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]c1=O)c1ccccc1.
What is the InChIKey of 3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one?
The InChIKey is OTWFLBMCKBTIHZ-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H15N5O4/c28-21(14-7-2-1-3-8-14)19(26-25-15-9-6-10-16(13-15)27(30)31)20-22(29)24-18-12-5-4-11-17(18)23-20/h1-13,25H,(H,24,29)/b26-19+.
What are the key properties of 3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one?
3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one has a molecular weight of 413.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-benzoyl-N-(3-nitroanilino)carbonimidoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 135497109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).