methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate

C12H9BrN4O3 — CID 169338794

IUPACmethyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(NN=C(C#N)C#N)cc1OC
InChIInChI=1S/C12H9BrN4O3/c1-19-11-4-10(17-16-7(5-14)6-15)9(13)3-8(11)12(18)20-2/h3-4,17H,1-2H3
InChIKeyVLWIIRWBUKYYCP-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.06
Rot. Bonds4

About methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate

methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate (PubChem CID 169338794) has the molecular formula C12H9BrN4O3 and a molecular weight of 337.13 g/mol. Its IUPAC name is methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
PubChem CID169338794
Molecular FormulaC12H9BrN4O3
Molecular Weight337.13 g/mol
Exact Mass335.99
IUPAC Namemethyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(NN=C(C#N)C#N)cc1OC
InChIInChI=1S/C12H9BrN4O3/c1-19-11-4-10(17-16-7(5-14)6-15)9(13)3-8(11)12(18)20-2/h3-4,17H,1-2H3
InChIKeyVLWIIRWBUKYYCP-UHFFFAOYSA-N
XLogP2.06
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
CID 169338130
methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate
CID 169340084
2-[(4,5-dimethoxy-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338095
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341937
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688
methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
CID 169339449
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
3-[2-(dicyanomethylidene)hydrazinyl]-4-methoxybenzamide
CID 169341777

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate (CID 169338794) is methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate is COC(=O)c1cc(Br)c(NN=C(C#N)C#N)cc1OC.
What is the InChIKey of methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate?
The InChIKey is VLWIIRWBUKYYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3/c1-19-11-4-10(17-16-7(5-14)6-15)9(13)3-8(11)12(18)20-2/h3-4,17H,1-2H3.
What are the key properties of methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate?
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate has a molecular weight of 337.13 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate is sourced from PubChem (CID 169338794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).