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

C10H4BrN5O4 — CID 169338480

IUPAC3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid
SMILESN#CC(C#N)=NNc1c(Br)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H4BrN5O4/c11-7-1-5(10(17)18)2-8(16(19)20)9(7)15-14-6(3-12)4-13/h1-2,15H,(H,17,18)
InChIKeyJXKWNRQHCSDETR-UHFFFAOYSA-N
MW338.08 g/mol
LogP1.87
Rot. Bonds4

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

3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid (PubChem CID 169338480) has the molecular formula C10H4BrN5O4 and a molecular weight of 338.08 g/mol. Its IUPAC name is 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid
PubChem CID169338480
Molecular FormulaC10H4BrN5O4
Molecular Weight338.08 g/mol
Exact Mass336.94
IUPAC Name3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid
SMILESN#CC(C#N)=NNc1c(Br)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H4BrN5O4/c11-7-1-5(10(17)18)2-8(16(19)20)9(7)15-14-6(3-12)4-13/h1-2,15H,(H,17,18)
InChIKeyJXKWNRQHCSDETR-UHFFFAOYSA-N
XLogP1.87
TPSA152.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.08
LogP ≤ 51.87
H-Bond Donors ≤ 52
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': 'nitro_group', '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-fluorobenzoic acid
CID 169338097
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341384
methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate
CID 169341313
2-[(2,5-dibromo-4-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340812
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
2-[(4-hydroxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169342003
2-[(2-chloro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337431
(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172976376
3-bromo-4-formamido-5-nitrobenzamide
CID 168654272

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid?
The IUPAC name of 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid (CID 169338480) is 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid is N#CC(C#N)=NNc1c(Br)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid?
The InChIKey is JXKWNRQHCSDETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrN5O4/c11-7-1-5(10(17)18)2-8(16(19)20)9(7)15-14-6(3-12)4-13/h1-2,15H,(H,17,18).
What are the key properties of 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid?
3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid has a molecular weight of 338.08 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid is sourced from PubChem (CID 169338480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).