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

C20H14BrN3O3 — CID 5334968

IUPAC[3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
SMILESO=C(N/N=C/c1cccc(OC(=O)c2cccc(Br)c2)c1)c1ccncc1
InChIInChI=1S/C20H14BrN3O3/c21-17-5-2-4-16(12-17)20(26)27-18-6-1-3-14(11-18)13-23-24-19(25)15-7-9-22-10-8-15/h1-13H,(H,24,25)/b23-13+
InChIKeyJDYPNLSNVMKDSV-YDZHTSKRSA-N
MW424.25 g/mol
LogP3.83
Rot. Bonds5

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

[3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate (PubChem CID 5334968) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is [3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
PubChem CID5334968
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name[3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
SMILESO=C(N/N=C/c1cccc(OC(=O)c2cccc(Br)c2)c1)c1ccncc1
InChIInChI=1S/C20H14BrN3O3/c21-17-5-2-4-16(12-17)20(26)27-18-6-1-3-14(11-18)13-23-24-19(25)15-7-9-22-10-8-15/h1-13H,(H,24,25)/b23-13+
InChIKeyJDYPNLSNVMKDSV-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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate (CID 5334968) is [3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is O=C(N/N=C/c1cccc(OC(=O)c2cccc(Br)c2)c1)c1ccncc1.
What is the InChIKey of [3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The InChIKey is JDYPNLSNVMKDSV-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H14BrN3O3/c21-17-5-2-4-16(12-17)20(26)27-18-6-1-3-14(11-18)13-23-24-19(25)15-7-9-22-10-8-15/h1-13H,(H,24,25)/b23-13+.
What are the key properties of [3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
[3-[(E)-(pyridine-4-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 [3-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 5334968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).