bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate

C36H22Br2N6O10 — CID 6522591

IUPACbis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
SMILESO=C(N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1C(=O)Oc1ccc(Br)cc1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H22Br2N6O10/c37-25-9-15-31(23(17-25)19-39-41-33(45)21-5-11-27(12-6-21)43(49)50)53-35(47)29-3-1-2-4-30(29)36(48)54-32-16-10-26(38)18-24(32)20-40-42-34(46)22-7-13-28(14-8-22)44(51)52/h1-20H,(H,41,45)(H,42,46)/b39-19-,40-20-
InChIKeyRXDXLTZFJCWRKW-AJXXTLFWSA-N
MW858.41 g/mol
LogP6.99
Rot. Bonds12

About bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate

bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate (PubChem CID 6522591) has the molecular formula C36H22Br2N6O10 and a molecular weight of 858.41 g/mol. Its IUPAC name is bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
PubChem CID6522591
Molecular FormulaC36H22Br2N6O10
Molecular Weight858.41 g/mol
Exact Mass855.98
IUPAC Namebis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
SMILESO=C(N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1C(=O)Oc1ccc(Br)cc1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H22Br2N6O10/c37-25-9-15-31(23(17-25)19-39-41-33(45)21-5-11-27(12-6-21)43(49)50)53-35(47)29-3-1-2-4-30(29)36(48)54-32-16-10-26(38)18-24(32)20-40-42-34(46)22-7-13-28(14-8-22)44(51)52/h1-20H,(H,41,45)(H,42,46)/b39-19-,40-20-
InChIKeyRXDXLTZFJCWRKW-AJXXTLFWSA-N
XLogP6.99
TPSA221.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.41
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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] benzoate
CID 126007684
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126003627
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
CID 126229343
bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
CID 4247539
[4-bromo-2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126228500
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126226187
[2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
CID 129439336
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941

Frequently Asked Questions

What is the IUPAC name of bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate (CID 6522591) is bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate is O=C(N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1C(=O)Oc1ccc(Br)cc1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate?
The InChIKey is RXDXLTZFJCWRKW-AJXXTLFWSA-N. The full InChI is InChI=1S/C36H22Br2N6O10/c37-25-9-15-31(23(17-25)19-39-41-33(45)21-5-11-27(12-6-21)43(49)50)53-35(47)29-3-1-2-4-30(29)36(48)54-32-16-10-26(38)18-24(32)20-40-42-34(46)22-7-13-28(14-8-22)44(51)52/h1-20H,(H,41,45)(H,42,46)/b39-19-,40-20-.
What are the key properties of bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate?
bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate has a molecular weight of 858.41 g/mol, XLogP of 6.99, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 6522591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).