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

C11H10N4O3S — CID 169341716

IUPAC2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid
SMILESCc1cc(C)c(NN=C(C#N)C#N)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H10N4O3S/c1-7-3-8(2)11(10(4-7)19(16,17)18)15-14-9(5-12)6-13/h3-4,15H,1-2H3,(H,16,17,18)
InChIKeyUUPJNVJLDFLFNC-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.37
Rot. Bonds3

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

2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid (PubChem CID 169341716) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid
PubChem CID169341716
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid
SMILESCc1cc(C)c(NN=C(C#N)C#N)c(S(=O)(=O)O)c1
InChIInChI=1S/C11H10N4O3S/c1-7-3-8(2)11(10(4-7)19(16,17)18)15-14-9(5-12)6-13/h3-4,15H,1-2H3,(H,16,17,18)
InChIKeyUUPJNVJLDFLFNC-UHFFFAOYSA-N
XLogP1.37
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-difluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169339068
2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzenesulfonic acid
CID 169341790
2-isocyanato-3,5-dimethylbenzenesulfonic acid
CID 169355732
7-[2-(dicyanomethylidene)hydrazinyl]naphthalene-1,3-disulfonic acid
CID 169337655
3,6-dichloro-8-[2-(dicyanomethylidene)hydrazinyl]-9H-carbazole-1-sulfonic acid
CID 169340588
3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 168523008
2-[(4,6-dibromo-3-chloro-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337694
[5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate
CID 169338697
2-[(2-fluoro-6-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337369
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]methanesulfonamide
CID 169337738
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid?
The IUPAC name of 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid (CID 169341716) is 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid is Cc1cc(C)c(NN=C(C#N)C#N)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid?
The InChIKey is UUPJNVJLDFLFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-7-3-8(2)11(10(4-7)19(16,17)18)15-14-9(5-12)6-13/h3-4,15H,1-2H3,(H,16,17,18).
What are the key properties of 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid?
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid has a molecular weight of 278.29 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 169341716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).