methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate

C11H6Br2N4O2 — CID 3049418

IUPACmethyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
SMILESCOC(=O)c1cc(Br)c(NN=C(C#N)C#N)c(Br)c1
InChIInChI=1S/C11H6Br2N4O2/c1-19-11(18)6-2-8(12)10(9(13)3-6)17-16-7(4-14)5-15/h2-3,17H,1H3
InChIKeyTVMVOKNQGWKQDD-UHFFFAOYSA-N
MW386.00 g/mol
LogP2.81
Rot. Bonds3

About methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate

methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate (PubChem CID 3049418) has the molecular formula C11H6Br2N4O2 and a molecular weight of 386.00 g/mol. Its IUPAC name is methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
PubChem CID3049418
Molecular FormulaC11H6Br2N4O2
Molecular Weight386.00 g/mol
Exact Mass383.89
IUPAC Namemethyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
SMILESCOC(=O)c1cc(Br)c(NN=C(C#N)C#N)c(Br)c1
InChIInChI=1S/C11H6Br2N4O2/c1-19-11(18)6-2-8(12)10(9(13)3-6)17-16-7(4-14)5-15/h2-3,17H,1H3
InChIKeyTVMVOKNQGWKQDD-UHFFFAOYSA-N
XLogP2.81
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.00
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', '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

3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid
CID 169338097
methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate
CID 169340084
methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
CID 169338130
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate
CID 169341313
3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid
CID 169338480
ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169337754
methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
CID 169339449
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
CID 169339348
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3-bromo-4-cyano-5-methoxybenzoate
CID 131390376
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate?
The IUPAC name of methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate (CID 3049418) is methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate.
What is the SMILES notation for methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate?
The canonical SMILES for methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate is COC(=O)c1cc(Br)c(NN=C(C#N)C#N)c(Br)c1.
What is the InChIKey of methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate?
The InChIKey is TVMVOKNQGWKQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2N4O2/c1-19-11(18)6-2-8(12)10(9(13)3-6)17-16-7(4-14)5-15/h2-3,17H,1H3.
What are the key properties of methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate?
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate has a molecular weight of 386.00 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate is sourced from PubChem (CID 3049418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).