ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate

C17H16BrN3O3 — CID 6239554

IUPACethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate
SMILESCCOC(=O)c1ccc(N/N=C(/Br)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H16BrN3O3/c1-2-24-17(23)12-8-10-14(11-9-12)20-21-15(18)16(22)19-13-6-4-3-5-7-13/h3-11,20H,2H2,1H3,(H,19,22)/b21-15+
InChIKeyIELURIIOMPHMNJ-RCCKNPSSSA-N
MW390.24 g/mol
LogP3.62
Rot. Bonds6

About ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate

ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate (PubChem CID 6239554) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate
PubChem CID6239554
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Nameethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate
SMILESCCOC(=O)c1ccc(N/N=C(/Br)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H16BrN3O3/c1-2-24-17(23)12-8-10-14(11-9-12)20-21-15(18)16(22)19-13-6-4-3-5-7-13/h3-11,20H,2H2,1H3,(H,19,22)/b21-15+
InChIKeyIELURIIOMPHMNJ-RCCKNPSSSA-N
XLogP3.62
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
CID 155490539
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]benzoate
CID 58003647
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
ethyl 4-[[2-(2,6-diethylanilino)-2-oxoacetyl]amino]benzoate
CID 108500021
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
methyl 2-[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108500027
ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate
CID 3512602
ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate
CID 108500099
ethyl 4-(3-benzamidopropanoylamino)benzoate
CID 8885472

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate?
The IUPAC name of ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate (CID 6239554) is ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate.
What is the SMILES notation for ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate?
The canonical SMILES for ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate is CCOC(=O)c1ccc(N/N=C(/Br)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate?
The InChIKey is IELURIIOMPHMNJ-RCCKNPSSSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-2-24-17(23)12-8-10-14(11-9-12)20-21-15(18)16(22)19-13-6-4-3-5-7-13/h3-11,20H,2H2,1H3,(H,19,22)/b21-15+.
What are the key properties of ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate?
ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate has a molecular weight of 390.24 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate is sourced from PubChem (CID 6239554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).