3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline

C16H13ClN4 — CID 43835805

IUPAC3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline
SMILESC/C(=N\Nc1cccc(Cl)c1)c1cnc2ccccc2n1
InChIInChI=1S/C16H13ClN4/c1-11(20-21-13-6-4-5-12(17)9-13)16-10-18-14-7-2-3-8-15(14)19-16/h2-10,21H,1H3/b20-11+
InChIKeyBUVBLEHLLSILBD-RGVLZGJSSA-N
MW296.76 g/mol
LogP4.12
Rot. Bonds3

About 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline

3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline (PubChem CID 43835805) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline
PubChem CID43835805
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline
SMILESC/C(=N\Nc1cccc(Cl)c1)c1cnc2ccccc2n1
InChIInChI=1S/C16H13ClN4/c1-11(20-21-13-6-4-5-12(17)9-13)16-10-18-14-7-2-3-8-15(14)19-16/h2-10,21H,1H3/b20-11+
InChIKeyBUVBLEHLLSILBD-RGVLZGJSSA-N
XLogP4.12
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline?
The IUPAC name of 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline (CID 43835805) is 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline.
What is the SMILES notation for 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline?
The canonical SMILES for 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline is C/C(=N\Nc1cccc(Cl)c1)c1cnc2ccccc2n1.
What is the InChIKey of 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline?
The InChIKey is BUVBLEHLLSILBD-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H13ClN4/c1-11(20-21-13-6-4-5-12(17)9-13)16-10-18-14-7-2-3-8-15(14)19-16/h2-10,21H,1H3/b20-11+.
What are the key properties of 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline?
3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline has a molecular weight of 296.76 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline is sourced from PubChem (CID 43835805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).