2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid

C10H4N6O6 — CID 169341705

IUPAC2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
SMILESN#CC(C#N)=NNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H4N6O6/c11-3-5(4-12)13-14-9-7(10(17)18)1-6(15(19)20)2-8(9)16(21)22/h1-2,14H,(H,17,18)
InChIKeyIJYNIFBZJDEAHL-UHFFFAOYSA-N
MW304.18 g/mol
LogP1.02
Rot. Bonds5

About 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid

2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid (PubChem CID 169341705) has the molecular formula C10H4N6O6 and a molecular weight of 304.18 g/mol. Its IUPAC name is 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
PubChem CID169341705
Molecular FormulaC10H4N6O6
Molecular Weight304.18 g/mol
Exact Mass304.02
IUPAC Name2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
SMILESN#CC(C#N)=NNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H4N6O6/c11-3-5(4-12)13-14-9-7(10(17)18)1-6(15(19)20)2-8(9)16(21)22/h1-2,14H,(H,17,18)
InChIKeyIJYNIFBZJDEAHL-UHFFFAOYSA-N
XLogP1.02
TPSA195.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': '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-nitrobenzoic acid
CID 169338480
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
CID 169339348
2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile
CID 169340860
2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341384
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
CID 3111363
2-[(4-hydroxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169342003
2-[(2-chloro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337431
methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate
CID 169341313
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
CID 2834850

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid?
The IUPAC name of 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid (CID 169341705) is 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid is N#CC(C#N)=NNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid?
The InChIKey is IJYNIFBZJDEAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N6O6/c11-3-5(4-12)13-14-9-7(10(17)18)1-6(15(19)20)2-8(9)16(21)22/h1-2,14H,(H,17,18).
What are the key properties of 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid?
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid has a molecular weight of 304.18 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 169341705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).