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

C12H15BrN2O3 — CID 118341164

IUPACethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1ccc(OC)cc1Br
InChIInChI=1S/C12H15BrN2O3/c1-4-18-12(16)8(2)14-15-11-6-5-9(17-3)7-10(11)13/h5-7,15H,4H2,1-3H3/b14-8+
InChIKeyPUYRRQZMOFKMEG-RIYZIHGNSA-N
MW315.17 g/mol
LogP2.81
Rot. Bonds5

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

ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate (PubChem CID 118341164) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate
PubChem CID118341164
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Nameethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N/Nc1ccc(OC)cc1Br
InChIInChI=1S/C12H15BrN2O3/c1-4-18-12(16)8(2)14-15-11-6-5-9(17-3)7-10(11)13/h5-7,15H,4H2,1-3H3/b14-8+
InChIKeyPUYRRQZMOFKMEG-RIYZIHGNSA-N
XLogP2.81
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate
CID 75480535
ethyl (2Z)-2-[(3-bromo-2-methylphenyl)hydrazinylidene]propanoate
CID 87613195
ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397
ethyl (2Z)-2-[(2-bromo-3,4-difluorophenyl)hydrazinylidene]propanoate
CID 140687018
diethyl 2-[(4-methoxy-2-nitrophenyl)hydrazinylidene]propanedioate
CID 2739559
ethyl (2Z)-2-[(2-fluoro-5-methylphenyl)hydrazinylidene]propanoate
CID 87824390
ethyl (2E)-2-[(2,3,4,5-tetramethylphenyl)hydrazinylidene]propanoate
CID 18735268
ethyl 2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 72526048
ethyl (2Z)-2-[[2-nitro-4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 59136011
ethyl (2E)-2-[[2-(2,2-dimethylpropyl)-4-fluorophenyl]hydrazinylidene]propanoate
CID 146363539
N-(2-bromo-4-methoxyphenyl)ethanesulfonamide
CID 171393230
ethyl 2-bromo-4-methoxybenzoate
CID 46311272

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate (CID 118341164) is ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate is CCOC(=O)/C(C)=N/Nc1ccc(OC)cc1Br.
What is the InChIKey of ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate?
The InChIKey is PUYRRQZMOFKMEG-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-4-18-12(16)8(2)14-15-11-6-5-9(17-3)7-10(11)13/h5-7,15H,4H2,1-3H3/b14-8+.
What are the key properties of ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate?
ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate has a molecular weight of 315.17 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 118341164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).