[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate

C20H12Br3N3O3 — CID 4914224

IUPAC[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1)c1ccncc1
InChIInChI=1S/C20H12Br3N3O3/c21-15-3-1-2-13(8-15)20(28)29-18-14(9-16(22)10-17(18)23)11-25-26-19(27)12-4-6-24-7-5-12/h1-11H,(H,26,27)
InChIKeyCHGKYUXZNLEDKW-UHFFFAOYSA-N
MW582.05 g/mol
LogP5.35
Rot. Bonds5

About [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate

[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate (PubChem CID 4914224) has the molecular formula C20H12Br3N3O3 and a molecular weight of 582.05 g/mol. Its IUPAC name is [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
PubChem CID4914224
Molecular FormulaC20H12Br3N3O3
Molecular Weight582.05 g/mol
Exact Mass578.84
IUPAC Name[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1)c1ccncc1
InChIInChI=1S/C20H12Br3N3O3/c21-15-3-1-2-13(8-15)20(28)29-18-14(9-16(22)10-17(18)23)11-25-26-19(27)12-4-6-24-7-5-12/h1-11H,(H,26,27)
InChIKeyCHGKYUXZNLEDKW-UHFFFAOYSA-N
XLogP5.35
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.05
LogP ≤ 55.35
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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Related Compounds

[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 6058825
[2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6278970
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
CID 126229766
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126231139
[2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6138569
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126231758
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 99659429
[2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6052331
3-acetamido-N-[(3,5-dibromo-2-ethoxyphenyl)methylideneamino]benzamide
CID 4579243

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate (CID 4914224) is [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is O=C(NN=Cc1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1)c1ccncc1.
What is the InChIKey of [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
The InChIKey is CHGKYUXZNLEDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br3N3O3/c21-15-3-1-2-13(8-15)20(28)29-18-14(9-16(22)10-17(18)23)11-25-26-19(27)12-4-6-24-7-5-12/h1-11H,(H,26,27).
What are the key properties of [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate?
[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate has a molecular weight of 582.05 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 4914224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).