[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate

C28H19BrN4O6 — CID 126007684

IUPAC[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H19BrN4O6/c29-21-12-15-25(39-28(36)19-6-2-1-3-7-19)20(16-21)17-30-32-27(35)23-8-4-5-9-24(23)31-26(34)18-10-13-22(14-11-18)33(37)38/h1-17H,(H,31,34)(H,32,35)/b30-17-
InChIKeyGLROHJXRJFGXJP-LQNQUEJISA-N
MW587.39 g/mol
LogP5.59
Rot. Bonds8

About [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate

[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126007684) has the molecular formula C28H19BrN4O6 and a molecular weight of 587.39 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID126007684
Molecular FormulaC28H19BrN4O6
Molecular Weight587.39 g/mol
Exact Mass586.05
IUPAC Name[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H19BrN4O6/c29-21-12-15-25(39-28(36)19-6-2-1-3-7-19)20(16-21)17-30-32-27(35)23-8-4-5-9-24(23)31-26(34)18-10-13-22(14-11-18)33(37)38/h1-17H,(H,31,34)(H,32,35)/b30-17-
InChIKeyGLROHJXRJFGXJP-LQNQUEJISA-N
XLogP5.59
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.39
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126002403
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126003627
bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
CID 6522591
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126001905
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
CID 126229343
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126228500
[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003370
[4-bromo-2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126007217
[4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126005993
[2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126003559

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate (CID 126007684) is [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is GLROHJXRJFGXJP-LQNQUEJISA-N. The full InChI is InChI=1S/C28H19BrN4O6/c29-21-12-15-25(39-28(36)19-6-2-1-3-7-19)20(16-21)17-30-32-27(35)23-8-4-5-9-24(23)31-26(34)18-10-13-22(14-11-18)33(37)38/h1-17H,(H,31,34)(H,32,35)/b30-17-.
What are the key properties of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 587.39 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126007684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).