2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile

C12H8N2O3 — CID 43369791

IUPAC2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccccc1N1C(=O)C=CC1=O
InChIInChI=1S/C12H8N2O3/c13-7-8-17-10-4-2-1-3-9(10)14-11(15)5-6-12(14)16/h1-6H,8H2
InChIKeyTZOIGNYIOISNMG-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.02
Rot. Bonds3

About 2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile

2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile (PubChem CID 43369791) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile
PubChem CID43369791
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccccc1N1C(=O)C=CC1=O
InChIInChI=1S/C12H8N2O3/c13-7-8-17-10-4-2-1-3-9(10)14-11(15)5-6-12(14)16/h1-6H,8H2
InChIKeyTZOIGNYIOISNMG-UHFFFAOYSA-N
XLogP1.02
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
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-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile (CID 43369791) is 2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile is N#CCOc1ccccc1N1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile?
The InChIKey is TZOIGNYIOISNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c13-7-8-17-10-4-2-1-3-9(10)14-11(15)5-6-12(14)16/h1-6H,8H2.
What are the key properties of 2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile?
2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile has a molecular weight of 228.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dioxopyrrol-1-yl)phenoxy]acetonitrile is sourced from PubChem (CID 43369791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).