3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine

C22H17N5O2 — CID 52945277

IUPAC3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIInChI=1S/C22H17N5O2/c28-27(29)18-12-10-17(11-13-18)15-23-26-22-21(14-16-6-2-1-3-7-16)24-19-8-4-5-9-20(19)25-22/h1-13,15H,14H2,(H,25,26)/b23-15+
InChIKeyOVTXYFXPKFLWRG-HZHRSRAPSA-N
MW383.41 g/mol
LogP4.57
Rot. Bonds6

About 3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine

3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine (PubChem CID 52945277) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine.

Molecular Properties

Compound Name3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine
PubChem CID52945277
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIInChI=1S/C22H17N5O2/c28-27(29)18-12-10-17(11-13-18)15-23-26-22-21(14-16-6-2-1-3-7-16)24-19-8-4-5-9-20(19)25-22/h1-13,15H,14H2,(H,25,26)/b23-15+
InChIKeyOVTXYFXPKFLWRG-HZHRSRAPSA-N
XLogP4.57
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine?
The IUPAC name of 3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine (CID 52945277) is 3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine.
What is the SMILES notation for 3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine?
The canonical SMILES for 3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine is O=[N+]([O-])c1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine?
The InChIKey is OVTXYFXPKFLWRG-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H17N5O2/c28-27(29)18-12-10-17(11-13-18)15-23-26-22-21(14-16-6-2-1-3-7-16)24-19-8-4-5-9-20(19)25-22/h1-13,15H,14H2,(H,25,26)/b23-15+.
What are the key properties of 3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine?
3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine has a molecular weight of 383.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(E)-(4-nitrophenyl)methylideneamino]quinoxalin-2-amine is sourced from PubChem (CID 52945277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).