[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate

C28H19BrN4O6 — CID 126230437

IUPAC[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1OC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H19BrN4O6/c29-22-13-9-20(10-14-22)28(36)39-25-21(7-4-8-24(25)33(37)38)17-30-32-27(35)19-11-15-23(16-12-19)31-26(34)18-5-2-1-3-6-18/h1-17H,(H,31,34)(H,32,35)/b30-17+
InChIKeyJHHPGAXWUOEEQT-OCSSWDANSA-N
MW587.39 g/mol
LogP5.59
Rot. Bonds8

About [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate

[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate (PubChem CID 126230437) has the molecular formula C28H19BrN4O6 and a molecular weight of 587.39 g/mol. Its IUPAC name is [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
PubChem CID126230437
Molecular FormulaC28H19BrN4O6
Molecular Weight587.39 g/mol
Exact Mass586.05
IUPAC Name[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1OC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H19BrN4O6/c29-22-13-9-20(10-14-22)28(36)39-25-21(7-4-8-24(25)33(37)38)17-30-32-27(35)19-11-15-23(16-12-19)31-26(34)18-5-2-1-3-6-18/h1-17H,(H,31,34)(H,32,35)/b30-17+
InChIKeyJHHPGAXWUOEEQT-OCSSWDANSA-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

[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
CID 126226562
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126228381
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126230447
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126225684
[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
CID 126230526
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228320
[2-nitro-6-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
CID 126227894
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126226335

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate?
The IUPAC name of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate (CID 126230437) is [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate.
What is the SMILES notation for [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate?
The canonical SMILES for [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate is O=C(N/N=C/c1cccc([N+](=O)[O-])c1OC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate?
The InChIKey is JHHPGAXWUOEEQT-OCSSWDANSA-N. The full InChI is InChI=1S/C28H19BrN4O6/c29-22-13-9-20(10-14-22)28(36)39-25-21(7-4-8-24(25)33(37)38)17-30-32-27(35)19-11-15-23(16-12-19)31-26(34)18-5-2-1-3-6-18/h1-17H,(H,31,34)(H,32,35)/b30-17+.
What are the key properties of [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate?
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate 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 [2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate is sourced from PubChem (CID 126230437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).