8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid

C13H7N5O2 — CID 169341113

IUPAC8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid
SMILESN#CC(C#N)=NNc1ccc(C(=O)O)c2ccncc12
InChIInChI=1S/C13H7N5O2/c14-5-8(6-15)17-18-12-2-1-10(13(19)20)9-3-4-16-7-11(9)12/h1-4,7,18H,(H,19,20)
InChIKeyIHIHAOGHODRIIV-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.75
Rot. Bonds3

About 8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid

8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid (PubChem CID 169341113) has the molecular formula C13H7N5O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid
PubChem CID169341113
Molecular FormulaC13H7N5O2
Molecular Weight265.23 g/mol
Exact Mass265.06
IUPAC Name8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid
SMILESN#CC(C#N)=NNc1ccc(C(=O)O)c2ccncc12
InChIInChI=1S/C13H7N5O2/c14-5-8(6-15)17-18-12-2-1-10(13(19)20)9-3-4-16-7-11(9)12/h1-4,7,18H,(H,19,20)
InChIKeyIHIHAOGHODRIIV-UHFFFAOYSA-N
XLogP1.75
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.75
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'}

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Related Compounds

2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid
CID 169341212
8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid
CID 168515122
2-[(2-acetyl-4-hydroxyphenyl)hydrazinylidene]propanedinitrile
CID 169338994
2-[[2-(pyridine-2-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169337755
2-[[2-(piperidine-1-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169340413
(2E)-2-(isoquinolin-5-ylhydrazinylidene)propanoic acid
CID 13266426
5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-N-methylbenzamide
CID 169338329
2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338883
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
pyridine-3,4-dicarboxylic acid;dihydrochloride
CID 70421739
2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile
CID 168544035
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid?
The IUPAC name of 8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid (CID 169341113) is 8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid.
What is the SMILES notation for 8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid?
The canonical SMILES for 8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid is N#CC(C#N)=NNc1ccc(C(=O)O)c2ccncc12.
What is the InChIKey of 8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid?
The InChIKey is IHIHAOGHODRIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O2/c14-5-8(6-15)17-18-12-2-1-10(13(19)20)9-3-4-16-7-11(9)12/h1-4,7,18H,(H,19,20).
What are the key properties of 8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid?
8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dicyanomethylidene)hydrazinyl]isoquinoline-5-carboxylic acid is sourced from PubChem (CID 169341113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).