methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate

C12H9BrN4O2 — CID 169339449

IUPACmethyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
SMILESCOC(=O)c1c(NN=C(C#N)C#N)ccc(Br)c1C
InChIInChI=1S/C12H9BrN4O2/c1-7-9(13)3-4-10(11(7)12(18)19-2)17-16-8(5-14)6-15/h3-4,17H,1-2H3
InChIKeyPXJNZVBJPXOGTB-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.36
Rot. Bonds3

About methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate

methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate (PubChem CID 169339449) has the molecular formula C12H9BrN4O2 and a molecular weight of 321.13 g/mol. Its IUPAC name is methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
PubChem CID169339449
Molecular FormulaC12H9BrN4O2
Molecular Weight321.13 g/mol
Exact Mass319.99
IUPAC Namemethyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
SMILESCOC(=O)c1c(NN=C(C#N)C#N)ccc(Br)c1C
InChIInChI=1S/C12H9BrN4O2/c1-7-9(13)3-4-10(11(7)12(18)19-2)17-16-8(5-14)6-15/h3-4,17H,1-2H3
InChIKeyPXJNZVBJPXOGTB-UHFFFAOYSA-N
XLogP2.36
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.36
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

2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338883
2-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid
CID 169341448
ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169337754
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
CID 169338130
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688
2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341937
2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid
CID 169337524
2-[(2-bromophenyl)hydrazinylidene]propanedinitrile
CID 779795
methyl 6-bromo-3-hydroxy-2-methylbenzoate
CID 77058981
methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate
CID 169341313

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate?
The IUPAC name of methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate (CID 169339449) is methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate?
The canonical SMILES for methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate is COC(=O)c1c(NN=C(C#N)C#N)ccc(Br)c1C.
What is the InChIKey of methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate?
The InChIKey is PXJNZVBJPXOGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2/c1-7-9(13)3-4-10(11(7)12(18)19-2)17-16-8(5-14)6-15/h3-4,17H,1-2H3.
What are the key properties of methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate?
methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate has a molecular weight of 321.13 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate is sourced from PubChem (CID 169339449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).