2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid

C11H8N4O2 — CID 169337524

IUPAC2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid
SMILESCc1cccc(NN=C(C#N)C#N)c1C(=O)O
InChIInChI=1S/C11H8N4O2/c1-7-3-2-4-9(10(7)11(16)17)15-14-8(5-12)6-13/h2-4,15H,1H3,(H,16,17)
InChIKeyXLCXLWSMJHBFBF-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.51
Rot. Bonds3

About 2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid

2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid (PubChem CID 169337524) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid
PubChem CID169337524
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid
SMILESCc1cccc(NN=C(C#N)C#N)c1C(=O)O
InChIInChI=1S/C11H8N4O2/c1-7-3-2-4-9(10(7)11(16)17)15-14-8(5-12)6-13/h2-4,15H,1H3,(H,16,17)
InChIKeyXLCXLWSMJHBFBF-UHFFFAOYSA-N
XLogP1.51
TPSA109.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.51
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-[2-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-3-methylphenyl]-2-oxoacetic acid
CID 169341448
2-acetamido-6-methylbenzoic acid
CID 2801400
3-[2-(dicyanomethylidene)hydrazinyl]-N,N,2-trimethylbenzamide
CID 169337914
2-[(3-methyl-1H-indol-7-yl)hydrazinylidene]propanedinitrile
CID 169337941
2-(ethylamino)-6-methylbenzoic acid
CID 13478134
2-[(2-methyl-4-phenylphenyl)hydrazinylidene]propanedinitrile
CID 169341630
methyl 3-bromo-6-[2-(dicyanomethylidene)hydrazinyl]-2-methylbenzoate
CID 169339449
2-[(2-tert-butyl-6-methylphenyl)hydrazinylidene]propanedinitrile
CID 169339101
2-[(2-fluorophenyl)hydrazinylidene]propanedinitrile
CID 4229918
2-[(2-bromophenyl)hydrazinylidene]propanedinitrile
CID 779795
2-methyl-6-(sulfamoylamino)benzoic acid
CID 114958898
2-[(2-carboxycyclopropyl)amino]-6-methylbenzoic acid
CID 3458834

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid?
The IUPAC name of 2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid (CID 169337524) is 2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid is Cc1cccc(NN=C(C#N)C#N)c1C(=O)O.
What is the InChIKey of 2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid?
The InChIKey is XLCXLWSMJHBFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c1-7-3-2-4-9(10(7)11(16)17)15-14-8(5-12)6-13/h2-4,15H,1H3,(H,16,17).
What are the key properties of 2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid?
2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid has a molecular weight of 228.21 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid is sourced from PubChem (CID 169337524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).