[4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate

C20H14BrN3O3 — CID 5335269

IUPAC[4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
SMILESO=C(Oc1ccc(/C=N/NC(=O)c2ccccn2)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H14BrN3O3/c21-16-5-3-4-15(12-16)20(26)27-17-9-7-14(8-10-17)13-23-24-19(25)18-6-1-2-11-22-18/h1-13H,(H,24,25)/b23-13+
InChIKeyPOLKQQZDBZLYHU-YDZHTSKRSA-N
MW424.25 g/mol
LogP3.83
Rot. Bonds5

About [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate

[4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate (PubChem CID 5335269) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
PubChem CID5335269
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name[4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
SMILESO=C(Oc1ccc(/C=N/NC(=O)c2ccccn2)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H14BrN3O3/c21-16-5-3-4-15(12-16)20(26)27-17-9-7-14(8-10-17)13-23-24-19(25)18-6-1-2-11-22-18/h1-13H,(H,24,25)/b23-13+
InChIKeyPOLKQQZDBZLYHU-YDZHTSKRSA-N
XLogP3.83
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate 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 [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate (CID 5335269) is [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is O=C(Oc1ccc(/C=N/NC(=O)c2ccccn2)cc1)c1cccc(Br)c1.
What is the InChIKey of [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The InChIKey is POLKQQZDBZLYHU-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H14BrN3O3/c21-16-5-3-4-15(12-16)20(26)27-17-9-7-14(8-10-17)13-23-24-19(25)18-6-1-2-11-22-18/h1-13H,(H,24,25)/b23-13+.
What are the key properties of [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
[4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate has a molecular weight of 424.25 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 5335269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).