[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate

C21H15BrN2O3 — CID 6146613

IUPAC[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
SMILESO=C(N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15BrN2O3/c22-18-11-12-19(27-21(26)16-9-5-2-6-10-16)17(13-18)14-23-24-20(25)15-7-3-1-4-8-15/h1-14H,(H,24,25)/b23-14-
InChIKeyZUOKIWYJUCPHHJ-UCQKPKSFSA-N
MW423.27 g/mol
LogP4.43
Rot. Bonds5

About [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate

[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate (PubChem CID 6146613) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate.

Molecular Properties

Compound Name[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
PubChem CID6146613
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
SMILESO=C(N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15BrN2O3/c22-18-11-12-19(27-21(26)16-9-5-2-6-10-16)17(13-18)14-23-24-20(25)15-7-3-1-4-8-15/h1-14H,(H,24,25)/b23-14-
InChIKeyZUOKIWYJUCPHHJ-UCQKPKSFSA-N
XLogP4.43
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
CID 125115444
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[4-bromo-2-[[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3395615
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3428215
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate?
The IUPAC name of [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate (CID 6146613) is [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate.
What is the SMILES notation for [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate?
The canonical SMILES for [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate is O=C(N/N=C\c1cc(Br)ccc1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate?
The InChIKey is ZUOKIWYJUCPHHJ-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c22-18-11-12-19(27-21(26)16-9-5-2-6-10-16)17(13-18)14-23-24-20(25)15-7-3-1-4-8-15/h1-14H,(H,24,25)/b23-14-.
What are the key properties of [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate?
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate has a molecular weight of 423.27 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate is sourced from PubChem (CID 6146613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).