[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate

C21H15BrN2O3 — CID 41002091

IUPAC[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1cccc(/C=N\NC(=O)c2ccccc2Br)c1)c1ccccc1
InChIInChI=1S/C21H15BrN2O3/c22-19-12-5-4-11-18(19)20(25)24-23-14-15-7-6-10-17(13-15)27-21(26)16-8-2-1-3-9-16/h1-14H,(H,24,25)/b23-14-
InChIKeyDDHUVDPXVWQYKI-UCQKPKSFSA-N
MW423.27 g/mol
LogP4.43
Rot. Bonds5

About [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate

[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 41002091) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID41002091
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1cccc(/C=N\NC(=O)c2ccccc2Br)c1)c1ccccc1
InChIInChI=1S/C21H15BrN2O3/c22-19-12-5-4-11-18(19)20(25)24-23-14-15-7-6-10-17(13-15)27-21(26)16-8-2-1-3-9-16/h1-14H,(H,24,25)/b23-14-
InChIKeyDDHUVDPXVWQYKI-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

[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6104777
2-bromo-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 2690759
[3-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6047230
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6187059
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 41339724
2-bromo-N-[(E)-(3-chlorophenyl)methylideneamino]benzamide
CID 6899012
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6283140
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6085471
N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6870929

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate (CID 41002091) is [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1cccc(/C=N\NC(=O)c2ccccc2Br)c1)c1ccccc1.
What is the InChIKey of [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is DDHUVDPXVWQYKI-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c22-19-12-5-4-11-18(19)20(25)24-23-14-15-7-6-10-17(13-15)27-21(26)16-8-2-1-3-9-16/h1-14H,(H,24,25)/b23-14-.
What are the key properties of [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate?
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 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 [3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 41002091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).