3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid

C10H4BrFN4O2 — CID 169338097

IUPAC3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid
SMILESN#CC(C#N)=NNc1c(F)cc(C(=O)O)cc1Br
InChIInChI=1S/C10H4BrFN4O2/c11-7-1-5(10(17)18)2-8(12)9(7)16-15-6(3-13)4-14/h1-2,16H,(H,17,18)
InChIKeyVSVKAVDRIVJPPZ-UHFFFAOYSA-N
MW311.07 g/mol
LogP2.10
Rot. Bonds3

About 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid

3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid (PubChem CID 169338097) has the molecular formula C10H4BrFN4O2 and a molecular weight of 311.07 g/mol. Its IUPAC name is 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid
PubChem CID169338097
Molecular FormulaC10H4BrFN4O2
Molecular Weight311.07 g/mol
Exact Mass309.95
IUPAC Name3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid
SMILESN#CC(C#N)=NNc1c(F)cc(C(=O)O)cc1Br
InChIInChI=1S/C10H4BrFN4O2/c11-7-1-5(10(17)18)2-8(12)9(7)16-15-6(3-13)4-14/h1-2,16H,(H,17,18)
InChIKeyVSVKAVDRIVJPPZ-UHFFFAOYSA-N
XLogP2.10
TPSA109.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.07
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitrobenzoic acid
CID 169338480
2-[(2-bromo-4-chloro-6-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169337375
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
2-[(2,6-difluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169339068
3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
CID 169342993
2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341384
2-[(4,6-dibromo-3-chloro-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337694
5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169341935
3,5-dibromo-4-(methylamino)benzoic acid
CID 170560173
4-amino-3-bromo-5-fluorobenzoic acid;hydrochloride
CID 70622894
4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid
CID 82757080
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid?
The IUPAC name of 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid (CID 169338097) is 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid is N#CC(C#N)=NNc1c(F)cc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid?
The InChIKey is VSVKAVDRIVJPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrFN4O2/c11-7-1-5(10(17)18)2-8(12)9(7)16-15-6(3-13)4-14/h1-2,16H,(H,17,18).
What are the key properties of 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid?
3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid has a molecular weight of 311.07 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid is sourced from PubChem (CID 169338097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).