5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid

C10H5BrN4O2 — CID 169341935

IUPAC5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
SMILESN#CC(C#N)=NNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C10H5BrN4O2/c11-6-1-2-9(8(3-6)10(16)17)15-14-7(4-12)5-13/h1-3,15H,(H,16,17)
InChIKeyBXNUYNHIABNMNZ-UHFFFAOYSA-N
MW293.08 g/mol
LogP1.96
Rot. Bonds3

About 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid

5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid (PubChem CID 169341935) has the molecular formula C10H5BrN4O2 and a molecular weight of 293.08 g/mol. Its IUPAC name is 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
PubChem CID169341935
Molecular FormulaC10H5BrN4O2
Molecular Weight293.08 g/mol
Exact Mass291.96
IUPAC Name5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
SMILESN#CC(C#N)=NNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C10H5BrN4O2/c11-6-1-2-9(8(3-6)10(16)17)15-14-7(4-12)5-13/h1-3,15H,(H,16,17)
InChIKeyBXNUYNHIABNMNZ-UHFFFAOYSA-N
XLogP1.96
TPSA109.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'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-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341937
2-[(2-acetyl-4-hydroxyphenyl)hydrazinylidene]propanedinitrile
CID 169338994
8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid
CID 169341113
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
5-bromo-2-(2,4-dibromoanilino)benzoic acid
CID 12925320
2-[(5-bromo-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile
CID 169341352
5-bromo-2-[(4-cyanobenzoyl)amino]benzoic acid
CID 45434103
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688
5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-N-methylbenzamide
CID 169338329
5-bromo-2-(but-3-ynylamino)benzoic acid
CID 114895820
2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid
CID 169341212
5-bromo-2-(ethylamino)benzoic acid
CID 12925315

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid?
The IUPAC name of 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid (CID 169341935) is 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid is N#CC(C#N)=NNc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid?
The InChIKey is BXNUYNHIABNMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN4O2/c11-6-1-2-9(8(3-6)10(16)17)15-14-7(4-12)5-13/h1-3,15H,(H,16,17).
What are the key properties of 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid?
5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid has a molecular weight of 293.08 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 169341935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).