3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline

C17H10Cl3N3O3 — CID 46495621

About 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline

3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline (PubChem CID 46495621) has the molecular formula C17H10Cl3N3O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
• PubChem CID: 46495621
• Molecular Formula: C17H10Cl3N3O3
• Molecular Weight: 410.64 g/mol
• Exact Mass: 408.98
• IUPAC Name: 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
• SMILES: O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3ccc(Cl)c(Cl)c3)o2)c1
• InChI: InChI=1S/C17H10Cl3N3O3/c18-14-5-2-11(23(24)25)8-13(14)17-6-3-12(26-17)9-21-22-10-1-4-15(19)16(20)7-10/h1-9,22H/b21-9+
• InChIKey: CTHNGPSVVAQGBJ-ZVBGSRNCSA-N
• XLogP: 6.26
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline?

The IUPAC name of 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline (CID 46495621) is 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline.

What is the SMILES notation for 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline?

The canonical SMILES for 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline is O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3ccc(Cl)c(Cl)c3)o2)c1.

What is the InChIKey of 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline?

The InChIKey is CTHNGPSVVAQGBJ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H10Cl3N3O3/c18-14-5-2-11(23(24)25)8-13(14)17-6-3-12(26-17)9-21-22-10-1-4-15(19)16(20)7-10/h1-9,22H/b21-9+.

What are the key properties of 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline?

3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline has a molecular weight of 410.64 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline is sourced from PubChem (CID 46495621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).