4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol

C₁₉H₁₃ClN₂O₃ — CID 122518423

About 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol

4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol (PubChem CID 122518423) has the molecular formula C₁₉H₁₃ClN₂O₃ and a molecular weight of 352.78 g/mol. Its IUPAC name is 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol.

Molecular Properties

• Compound Name: 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol
• PubChem CID: 122518423
• Molecular Formula: C₁₉H₁₃ClN₂O₃
• Molecular Weight: 352.78 g/mol
• Exact Mass: 352.06
• IUPAC Name: 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol
• SMILES: O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/c3ccc(O)cc3)cc2)c1
• InChI: InChI=1S/C19H13ClN2O3/c20-19-10-7-16(22(24)25)11-18(19)14-3-1-13(2-4-14)12-21-15-5-8-17(23)9-6-15/h1-12,23H/b21-12+
• InChIKey: UWVUUVWBUNDGCS-CIAFOILYSA-N
• XLogP: 5.37
• TPSA: 75.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.78
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol?

The IUPAC name of 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol (CID 122518423) is 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol.

What is the SMILES notation for 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol?

The canonical SMILES for 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol is O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/c3ccc(O)cc3)cc2)c1.

What is the InChIKey of 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol?

The InChIKey is UWVUUVWBUNDGCS-CIAFOILYSA-N. The full InChI is InChI=1S/C19H13ClN2O3/c20-19-10-7-16(22(24)25)11-18(19)14-3-1-13(2-4-14)12-21-15-5-8-17(23)9-6-15/h1-12,23H/b21-12+.

What are the key properties of 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol?

4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol has a molecular weight of 352.78 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol is sourced from PubChem (CID 122518423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122518423 — identifiers, structure, computed properties (public domain)

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