ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate

C13H17BrN2O2 — CID 75480535

IUPACethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1ccc(Br)cc1CC
InChIInChI=1S/C13H17BrN2O2/c1-4-10-8-11(14)6-7-12(10)16-15-9(3)13(17)18-5-2/h6-8,16H,4-5H2,1-3H3/b15-9+
InChIKeyZZDAIKANEXJABP-OQLLNIDSSA-N
MW313.20 g/mol
LogP3.36
Rot. Bonds5

About ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate

ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate (PubChem CID 75480535) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate
PubChem CID75480535
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Nameethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1ccc(Br)cc1CC
InChIInChI=1S/C13H17BrN2O2/c1-4-10-8-11(14)6-7-12(10)16-15-9(3)13(17)18-5-2/h6-8,16H,4-5H2,1-3H3/b15-9+
InChIKeyZZDAIKANEXJABP-OQLLNIDSSA-N
XLogP3.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.36
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'}

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Related Compounds

ethyl (2Z)-2-[(2-bromo-3,4-difluorophenyl)hydrazinylidene]propanoate
CID 140687018
ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate
CID 118341164
ethyl (2Z)-2-[(2-fluoro-5-methylphenyl)hydrazinylidene]propanoate
CID 87824390
ethyl (2Z)-2-[(3-bromo-2-methylphenyl)hydrazinylidene]propanoate
CID 87613195
ethyl (2E)-2-[[2-chloro-4-[3-chloro-4-[(2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]propanoate
CID 177479961
ethyl (2E)-2-[(2,3,4,5-tetramethylphenyl)hydrazinylidene]propanoate
CID 18735268
ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397
ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate
CID 118494452
ethyl (2E)-2-[(4-tert-butylphenyl)hydrazinylidene]propanoate
CID 5377178
(Z)-N-(4-bromo-2-ethylphenyl)-2-methylpent-2-enamide
CID 81003703
methyl 2-(4-bromo-2-ethylanilino)propanoate
CID 81291826
ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 59136011

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate (CID 75480535) is ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate is CCOC(=O)/C(C)=N/Nc1ccc(Br)cc1CC.
What is the InChIKey of ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate?
The InChIKey is ZZDAIKANEXJABP-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-4-10-8-11(14)6-7-12(10)16-15-9(3)13(17)18-5-2/h6-8,16H,4-5H2,1-3H3/b15-9+.
What are the key properties of ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate?
ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate has a molecular weight of 313.20 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 75480535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).