2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid

C13H7N5O4 — CID 169338027

IUPAC2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESN#CC(C#N)=NNc1cccc2c1C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C13H7N5O4/c14-4-7(5-15)16-17-9-3-1-2-8-11(9)13(22)18(12(8)21)6-10(19)20/h1-3,17H,6H2,(H,19,20)
InChIKeyKDWPYHVHXDBEDS-UHFFFAOYSA-N
MW297.23 g/mol
LogP0.18
Rot. Bonds4

About 2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid

2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 169338027) has the molecular formula C13H7N5O4 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID169338027
Molecular FormulaC13H7N5O4
Molecular Weight297.23 g/mol
Exact Mass297.05
IUPAC Name2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESN#CC(C#N)=NNc1cccc2c1C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C13H7N5O4/c14-4-7(5-15)16-17-9-3-1-2-8-11(9)13(22)18(12(8)21)6-10(19)20/h1-3,17H,6H2,(H,19,20)
InChIKeyKDWPYHVHXDBEDS-UHFFFAOYSA-N
XLogP0.18
TPSA146.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.18
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 117031849
2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 130161137
2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 168566260
2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
CID 752168
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 168602060
2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile
CID 11148545
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-chlorophenyl)acetamide
CID 113201368
N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide
CID 156547201
2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid
CID 4033927
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 113201371
2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
2-(1H-benzimidazol-4-ylhydrazinylidene)propanedinitrile
CID 169339086

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid (CID 169338027) is 2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid is N#CC(C#N)=NNc1cccc2c1C(=O)N(CC(=O)O)C2=O.
What is the InChIKey of 2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is KDWPYHVHXDBEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O4/c14-4-7(5-15)16-17-9-3-1-2-8-11(9)13(22)18(12(8)21)6-10(19)20/h1-3,17H,6H2,(H,19,20).
What are the key properties of 2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid?
2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 297.23 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 169338027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).