[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C25H21BrN4O6 — CID 6127919

IUPAC[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(CCCNC(=O)c1ccccc1Br)N/N=C\c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H21BrN4O6/c26-22-5-2-1-4-21(22)24(32)27-15-3-6-23(31)29-28-16-17-7-13-20(14-8-17)36-25(33)18-9-11-19(12-10-18)30(34)35/h1-2,4-5,7-14,16H,3,6,15H2,(H,27,32)(H,29,31)/b28-16-
InChIKeyWJDAWQQSZWSSJQ-NTFVMDSBSA-N
MW553.37 g/mol
LogP4.24
Rot. Bonds10

About [4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 6127919) has the molecular formula C25H21BrN4O6 and a molecular weight of 553.37 g/mol. Its IUPAC name is [4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID6127919
Molecular FormulaC25H21BrN4O6
Molecular Weight553.37 g/mol
Exact Mass552.06
IUPAC Name[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(CCCNC(=O)c1ccccc1Br)N/N=C\c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H21BrN4O6/c26-22-5-2-1-4-21(22)24(32)27-15-3-6-23(31)29-28-16-17-7-13-20(14-8-17)36-25(33)18-9-11-19(12-10-18)30(34)35/h1-2,4-5,7-14,16H,3,6,15H2,(H,27,32)(H,29,31)/b28-16-
InChIKeyWJDAWQQSZWSSJQ-NTFVMDSBSA-N
XLogP4.24
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.37
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130386
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3128054
2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245239
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
CID 11193558
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6185832
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
N-[4-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]-4-nitrobenzamide
CID 135605802
2-bromo-N-[3-(4-nitroanilino)propyl]benzamide
CID 2883203
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6182259
[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 171132245
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 6127919) is [4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(CCCNC(=O)c1ccccc1Br)N/N=C\c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is WJDAWQQSZWSSJQ-NTFVMDSBSA-N. The full InChI is InChI=1S/C25H21BrN4O6/c26-22-5-2-1-4-21(22)24(32)27-15-3-6-23(31)29-28-16-17-7-13-20(14-8-17)36-25(33)18-9-11-19(12-10-18)30(34)35/h1-2,4-5,7-14,16H,3,6,15H2,(H,27,32)(H,29,31)/b28-16-.
What are the key properties of [4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 553.37 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6127919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).