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

C28H18Br2N4O6 — CID 126002403

IUPAC[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H18Br2N4O6/c29-20-9-5-18(6-10-20)28(37)40-25-14-11-21(30)15-19(25)16-31-33-27(36)23-3-1-2-4-24(23)32-26(35)17-7-12-22(13-8-17)34(38)39/h1-16H,(H,32,35)(H,33,36)/b31-16-
InChIKeyDRPFTZBRSLUJLV-ACXHZZMFSA-N
MW666.28 g/mol
LogP6.36
Rot. Bonds8

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

[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126002403) has the molecular formula C28H18Br2N4O6 and a molecular weight of 666.28 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID126002403
Molecular FormulaC28H18Br2N4O6
Molecular Weight666.28 g/mol
Exact Mass663.96
IUPAC Name[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H18Br2N4O6/c29-20-9-5-18(6-10-20)28(37)40-25-14-11-21(30)15-19(25)16-31-33-27(36)23-3-1-2-4-24(23)32-26(35)17-7-12-22(13-8-17)34(38)39/h1-16H,(H,32,35)(H,33,36)/b31-16-
InChIKeyDRPFTZBRSLUJLV-ACXHZZMFSA-N
XLogP6.36
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.28
LogP ≤ 56.36
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] benzoate
CID 126007684
[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
[2-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-nitrobenzoate
CID 126229343
[2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126003559
[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126001905
[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-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126005993
[4-bromo-2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126007217
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126002403) is [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is DRPFTZBRSLUJLV-ACXHZZMFSA-N. The full InChI is InChI=1S/C28H18Br2N4O6/c29-20-9-5-18(6-10-20)28(37)40-25-14-11-21(30)15-19(25)16-31-33-27(36)23-3-1-2-4-24(23)32-26(35)17-7-12-22(13-8-17)34(38)39/h1-16H,(H,32,35)(H,33,36)/b31-16-.
What are the key properties of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 666.28 g/mol, XLogP of 6.36, 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] 4-bromobenzoate is sourced from PubChem (CID 126002403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).