2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile

C11H9N3O2 — CID 43637695

IUPAC2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccccc1NC1CC(=O)NC1=O
InChIInChI=1S/C11H9N3O2/c12-6-7-3-1-2-4-8(7)13-9-5-10(15)14-11(9)16/h1-4,9,13H,5H2,(H,14,15,16)
InChIKeyFXVVGPUTSVZEEW-UHFFFAOYSA-N
MW215.21 g/mol
LogP0.39
Rot. Bonds2

About 2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile

2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile (PubChem CID 43637695) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile
PubChem CID43637695
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccccc1NC1CC(=O)NC1=O
InChIInChI=1S/C11H9N3O2/c12-6-7-3-1-2-4-8(7)13-9-5-10(15)14-11(9)16/h1-4,9,13H,5H2,(H,14,15,16)
InChIKeyFXVVGPUTSVZEEW-UHFFFAOYSA-N
XLogP0.39
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile (CID 43637695) is 2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile is N#Cc1ccccc1NC1CC(=O)NC1=O.
What is the InChIKey of 2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is FXVVGPUTSVZEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c12-6-7-3-1-2-4-8(7)13-9-5-10(15)14-11(9)16/h1-4,9,13H,5H2,(H,14,15,16).
What are the key properties of 2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile?
2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 215.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 43637695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).