4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile

C12H10N2O3 — CID 2437669

IUPAC4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(CON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H10N2O3/c13-7-9-1-3-10(4-2-9)8-17-14-11(15)5-6-12(14)16/h1-4H,5-6,8H2
InChIKeyWYURAPYKQHPMIP-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.14
Rot. Bonds3

About 4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile

4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile (PubChem CID 2437669) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile
PubChem CID2437669
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(CON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H10N2O3/c13-7-9-1-3-10(4-2-9)8-17-14-11(15)5-6-12(14)16/h1-4H,5-6,8H2
InChIKeyWYURAPYKQHPMIP-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Fluorobenzyl)oxy]pyrrolidine-2,5-dione
CID 2990101
1-(Benzyloxy)pyrrolidine-2,5-dione
CID 12390717
1-[1-(4-Fluorophenyl)ethenoxy]pyrrolidine-2,5-dione
CID 89431263
2-[(3-Fluorophenyl)methoxy]-3a,7a-dihydroisoindole-1,3-dione
CID 140032011
Benzonitrile, 4-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-
CID 6422808
1-(Benzyloxy)-3-methylpyrrolidine-2,5-dione
CID 10513060
(3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione
CID 134857730
4-[(E)-3-(2,5-dioxopyrrolidin-1-yl)oxyprop-1-enyl]benzonitrile
CID 154709177
1-[(4-Methylphenyl)methoxy]pyrrolidine-2,5-dione
CID 162411013
2,5-Dioxopyrrolidin-1-yl (4-methylbenzyl) carbonate
CID 11139951
(3S)-1-(benzyloxy)-3-methylpyrrolidine-2,5-dione
CID 11769958
3-Methylidene-1-phenylmethoxypyrrolidine-2,5-dione
CID 12594428

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile (CID 2437669) is 4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile is N#Cc1ccc(CON2C(=O)CCC2=O)cc1.
What is the InChIKey of 4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile?
The InChIKey is WYURAPYKQHPMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c13-7-9-1-3-10(4-2-9)8-17-14-11(15)5-6-12(14)16/h1-4H,5-6,8H2.
What are the key properties of 4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile?
4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile has a molecular weight of 230.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrolidin-1-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 2437669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).