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

C14H9BrClN3O4 — CID 135504275

IUPAC4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrClN3O4/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-
InChIKeyVAYNJSJCDOSMNE-IDUWFGFVSA-N
MW398.60 g/mol
LogP3.48
Rot. Bonds4

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

4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 135504275) has the molecular formula C14H9BrClN3O4 and a molecular weight of 398.60 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
PubChem CID135504275
Molecular FormulaC14H9BrClN3O4
Molecular Weight398.60 g/mol
Exact Mass396.95
IUPAC Name4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrClN3O4/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-
InChIKeyVAYNJSJCDOSMNE-IDUWFGFVSA-N
XLogP3.48
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.48
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-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (CID 135504275) is 4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is VAYNJSJCDOSMNE-IDUWFGFVSA-N. The full InChI is InChI=1S/C14H9BrClN3O4/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-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 398.60 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135504275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).