ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate

C15H19BrN2O3 — CID 7375400

IUPACethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate
SMILESCCOC(=O)[C@@H](CC)/C(C)=N/NC(=O)c1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-4-13(15(20)21-5-2)10(3)17-18-14(19)11-7-6-8-12(16)9-11/h6-9,13H,4-5H2,1-3H3,(H,18,19)/b17-10+/t13-/m0/s1
InChIKeyZHWKHAAJKAQVLB-VZWMTCDZSA-N
MW355.23 g/mol
LogP3.14
Rot. Bonds6

About ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate

ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate (PubChem CID 7375400) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate
PubChem CID7375400
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Nameethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate
SMILESCCOC(=O)[C@@H](CC)/C(C)=N/NC(=O)c1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-4-13(15(20)21-5-2)10(3)17-18-14(19)11-7-6-8-12(16)9-11/h6-9,13H,4-5H2,1-3H3,(H,18,19)/b17-10+/t13-/m0/s1
InChIKeyZHWKHAAJKAQVLB-VZWMTCDZSA-N
XLogP3.14
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.14
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'}

Analyze ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 7104050
ethyl (3Z)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 6054754
ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 129460363
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 129449329
ethyl 2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 3256657
3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
3-bromo-N-[1-(3-methylphenyl)ethylideneamino]benzamide
CID 3319660
ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate
CID 98075591
ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate
CID 2858115
ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate
CID 5088683
diethyl 2-[N-(3-bromophenyl)-C-methylcarbonimidoyl]propanedioate
CID 123216416

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate?
The IUPAC name of ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate (CID 7375400) is ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate.
What is the SMILES notation for ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate?
The canonical SMILES for ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate is CCOC(=O)[C@@H](CC)/C(C)=N/NC(=O)c1cccc(Br)c1.
What is the InChIKey of ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate?
The InChIKey is ZHWKHAAJKAQVLB-VZWMTCDZSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-4-13(15(20)21-5-2)10(3)17-18-14(19)11-7-6-8-12(16)9-11/h6-9,13H,4-5H2,1-3H3,(H,18,19)/b17-10+/t13-/m0/s1.
What are the key properties of ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate?
ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate has a molecular weight of 355.23 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate is sourced from PubChem (CID 7375400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).