ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate

C11H8Br3N3O2 — CID 998932

IUPACethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)C(C#N)=NNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C11H8Br3N3O2/c1-2-19-11(18)9(5-15)16-17-10-7(13)3-6(12)4-8(10)14/h3-4,17H,2H2,1H3
InChIKeyGXMNKFPMBJAHHP-UHFFFAOYSA-N
MW453.92 g/mol
LogP3.83
Rot. Bonds4

About ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate

ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate (PubChem CID 998932) has the molecular formula C11H8Br3N3O2 and a molecular weight of 453.92 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
PubChem CID998932
Molecular FormulaC11H8Br3N3O2
Molecular Weight453.92 g/mol
Exact Mass450.82
IUPAC Nameethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)C(C#N)=NNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C11H8Br3N3O2/c1-2-19-11(18)9(5-15)16-17-10-7(13)3-6(12)4-8(10)14/h3-4,17H,2H2,1H3
InChIKeyGXMNKFPMBJAHHP-UHFFFAOYSA-N
XLogP3.83
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'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-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 5430384
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
CID 6895831
ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
CID 568791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate (CID 998932) is ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate is CCOC(=O)C(C#N)=NNc1c(Br)cc(Br)cc1Br.
What is the InChIKey of ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate?
The InChIKey is GXMNKFPMBJAHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br3N3O2/c1-2-19-11(18)9(5-15)16-17-10-7(13)3-6(12)4-8(10)14/h3-4,17H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate?
ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate has a molecular weight of 453.92 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 998932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).