3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one

C18H13ClN6O2 — CID 135841489

IUPAC3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one
SMILESCc1nnc(/C(=N\Nc2ccc(Cl)cc2)c2nc3ccccc3[nH]c2=O)o1
InChIInChI=1S/C18H13ClN6O2/c1-10-22-25-18(27-10)16(24-23-12-8-6-11(19)7-9-12)15-17(26)21-14-5-3-2-4-13(14)20-15/h2-9,23H,1H3,(H,21,26)/b24-16-
InChIKeyJNSJWDKXMZDYFP-JLPGSUDCSA-N
MW380.80 g/mol
LogP3.13
Rot. Bonds4

About 3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one

3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one (PubChem CID 135841489) has the molecular formula C18H13ClN6O2 and a molecular weight of 380.80 g/mol. Its IUPAC name is 3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one
PubChem CID135841489
Molecular FormulaC18H13ClN6O2
Molecular Weight380.80 g/mol
Exact Mass380.08
IUPAC Name3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one
SMILESCc1nnc(/C(=N\Nc2ccc(Cl)cc2)c2nc3ccccc3[nH]c2=O)o1
InChIInChI=1S/C18H13ClN6O2/c1-10-22-25-18(27-10)16(24-23-12-8-6-11(19)7-9-12)15-17(26)21-14-5-3-2-4-13(14)20-15/h2-9,23H,1H3,(H,21,26)/b24-16-
InChIKeyJNSJWDKXMZDYFP-JLPGSUDCSA-N
XLogP3.13
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(3-oxo-4H-quinoxalin-2-yl)-2-(phenylhydrazinylidene)acetaldehyde
CID 135548597
2-[(4-fluorophenyl)hydrazinylidene]-2-(3-oxo-4H-quinoxalin-2-yl)acetaldehyde
CID 3568770
3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one
CID 135545421
N-[(E)-(4-chlorophenyl)methylideneamino]-3-oxo-4H-quinoxaline-2-carboxamide
CID 90481651
3-[(E)-N-anilino-C-(4-methoxybenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 135423303
N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline
CID 135921055
3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 3713737
4-[(2Z)-2-[2-oxo-1-(3-oxo-4H-quinoxalin-2-yl)ethylidene]hydrazinyl]benzenesulfonamide
CID 135822341
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
CID 137105718
3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 171981705
3-oxo-N-propyl-4H-quinoxaline-2-carboxamide
CID 143678915
N-(3-methoxy-2,2-dimethylpropyl)-3-oxo-4H-quinoxaline-2-carboxamide
CID 56714407

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one (CID 135841489) is 3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one is Cc1nnc(/C(=N\Nc2ccc(Cl)cc2)c2nc3ccccc3[nH]c2=O)o1.
What is the InChIKey of 3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one?
The InChIKey is JNSJWDKXMZDYFP-JLPGSUDCSA-N. The full InChI is InChI=1S/C18H13ClN6O2/c1-10-22-25-18(27-10)16(24-23-12-8-6-11(19)7-9-12)15-17(26)21-14-5-3-2-4-13(14)20-15/h2-9,23H,1H3,(H,21,26)/b24-16-.
What are the key properties of 3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one?
3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one has a molecular weight of 380.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-(4-chloroanilino)-C-(5-methyl-1,3,4-oxadiazol-2-yl)carbonimidoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 135841489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).