[4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C21H14Br3N3O3 — CID 4052668

IUPAC[4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESNc1c(Br)cc(Br)cc1C(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H14Br3N3O3/c22-14-3-1-2-13(8-14)21(29)30-16-6-4-12(5-7-16)11-26-27-20(28)17-9-15(23)10-18(24)19(17)25/h1-11H,25H2,(H,27,28)
InChIKeyKWPHYCAINREWKL-UHFFFAOYSA-N
MW596.07 g/mol
LogP5.54
Rot. Bonds5

About [4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 4052668) has the molecular formula C21H14Br3N3O3 and a molecular weight of 596.07 g/mol. Its IUPAC name is [4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID4052668
Molecular FormulaC21H14Br3N3O3
Molecular Weight596.07 g/mol
Exact Mass592.86
IUPAC Name[4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESNc1c(Br)cc(Br)cc1C(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H14Br3N3O3/c22-14-3-1-2-13(8-14)21(29)30-16-6-4-12(5-7-16)11-26-27-20(28)17-9-15(23)10-18(24)19(17)25/h1-11H,25H2,(H,27,28)
InChIKeyKWPHYCAINREWKL-UHFFFAOYSA-N
XLogP5.54
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.07
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 71951577
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6056663
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463
2-amino-3,5-dibromo-N-[(E)-(2-methoxyphenyl)methylideneamino]benzamide
CID 51061307
[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3868279
[4-[(Z)-[(3-aminobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110512271
[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4620113
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 4052668) is [4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is Nc1c(Br)cc(Br)cc1C(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is KWPHYCAINREWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br3N3O3/c22-14-3-1-2-13(8-14)21(29)30-16-6-4-12(5-7-16)11-26-27-20(28)17-9-15(23)10-18(24)19(17)25/h1-11H,25H2,(H,27,28).
What are the key properties of [4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 596.07 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 4052668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).