2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile

C12H10N2O3 — CID 43243082

IUPAC2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H10N2O3/c13-7-8-17-10-3-1-9(2-4-10)14-11(15)5-6-12(14)16/h1-4H,5-6,8H2
InChIKeyHODQKEBZXNSHHV-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.24
Rot. Bonds3

About 2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile

2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile (PubChem CID 43243082) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile
PubChem CID43243082
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H10N2O3/c13-7-8-17-10-3-1-9(2-4-10)14-11(15)5-6-12(14)16/h1-4H,5-6,8H2
InChIKeyHODQKEBZXNSHHV-UHFFFAOYSA-N
XLogP1.24
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.24
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-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile (CID 43243082) is 2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile is N#CCOc1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of 2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile?
The InChIKey is HODQKEBZXNSHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c13-7-8-17-10-3-1-9(2-4-10)14-11(15)5-6-12(14)16/h1-4H,5-6,8H2.
What are the key properties of 2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile?
2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile has a molecular weight of 230.22 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile is sourced from PubChem (CID 43243082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).