4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

C14H9Cl2N3O4 — CID 135403199

IUPAC4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(Cl)cc1
InChIInChI=1S/C14H9Cl2N3O4/c15-10-3-1-8(2-4-10)14(21)18-17-7-9-5-11(16)6-12(13(9)20)19(22)23/h1-7,20H,(H,18,21)/b17-7+
InChIKeyWNDIJTRSXIBMEV-REZTVBANSA-N
MW354.15 g/mol
LogP3.37
Rot. Bonds4

About 4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 135403199) has the molecular formula C14H9Cl2N3O4 and a molecular weight of 354.15 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
PubChem CID135403199
Molecular FormulaC14H9Cl2N3O4
Molecular Weight354.15 g/mol
Exact Mass353.00
IUPAC Name4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(Cl)cc1
InChIInChI=1S/C14H9Cl2N3O4/c15-10-3-1-8(2-4-10)14(21)18-17-7-9-5-11(16)6-12(13(9)20)19(22)23/h1-7,20H,(H,18,21)/b17-7+
InChIKeyWNDIJTRSXIBMEV-REZTVBANSA-N
XLogP3.37
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (CID 135403199) is 4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is WNDIJTRSXIBMEV-REZTVBANSA-N. The full InChI is InChI=1S/C14H9Cl2N3O4/c15-10-3-1-8(2-4-10)14(21)18-17-7-9-5-11(16)6-12(13(9)20)19(22)23/h1-7,20H,(H,18,21)/b17-7+.
What are the key properties of 4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 354.15 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135403199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).