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

C12H9BrN4O3 — CID 169338130

IUPACmethyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(Br)cc1NN=C(C#N)C#N
InChIInChI=1S/C12H9BrN4O3/c1-19-11-3-8(12(18)20-2)10(4-9(11)13)17-16-7(5-14)6-15/h3-4,17H,1-2H3
InChIKeyOPVJYCMGURGVDB-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.06
Rot. Bonds4

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

methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate (PubChem CID 169338130) has the molecular formula C12H9BrN4O3 and a molecular weight of 337.13 g/mol. Its IUPAC name is methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
PubChem CID169338130
Molecular FormulaC12H9BrN4O3
Molecular Weight337.13 g/mol
Exact Mass335.99
IUPAC Namemethyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(Br)cc1NN=C(C#N)C#N
InChIInChI=1S/C12H9BrN4O3/c1-19-11-3-8(12(18)20-2)10(4-9(11)13)17-16-7(5-14)6-15/h3-4,17H,1-2H3
InChIKeyOPVJYCMGURGVDB-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 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
methyl 4-bromo-5-methoxy-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606891
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate
CID 169340084
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341937
methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
CID 169339449
2-[(4,5-dimethoxy-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338095
3-[2-(dicyanomethylidene)hydrazinyl]-4-methoxybenzamide
CID 169341777

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate?
The IUPAC name of methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate (CID 169338130) is methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate.
What is the SMILES notation for methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate?
The canonical SMILES for methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate is COC(=O)c1cc(OC)c(Br)cc1NN=C(C#N)C#N.
What is the InChIKey of methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate?
The InChIKey is OPVJYCMGURGVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3/c1-19-11-3-8(12(18)20-2)10(4-9(11)13)17-16-7(5-14)6-15/h3-4,17H,1-2H3.
What are the key properties of methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate?
methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-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 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate is sourced from PubChem (CID 169338130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).