2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

C15H18N2O3 — CID 115746379

IUPAC2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCC(CCO)C1
InChIInChI=1S/C15H18N2O3/c16-9-13-3-1-2-4-14(13)20-11-15(19)17-7-5-12(10-17)6-8-18/h1-4,12,18H,5-8,10-11H2
InChIKeyHCBMPCOTYXEXEM-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.17
Rot. Bonds5

About 2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 115746379) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID115746379
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCC(CCO)C1
InChIInChI=1S/C15H18N2O3/c16-9-13-3-1-2-4-14(13)20-11-15(19)17-7-5-12(10-17)6-8-18/h1-4,12,18H,5-8,10-11H2
InChIKeyHCBMPCOTYXEXEM-UHFFFAOYSA-N
XLogP1.17
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminophenoxy)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114796661
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 103533289
2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 38607341
2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 102738509
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554
1-[2-(2-cyanophenoxy)acetyl]-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71864234
2-(2-aminophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64570188
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile
CID 56813489
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 115746401
2-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethoxy]benzonitrile
CID 51245670

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (CID 115746379) is 2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCC(CCO)C1.
What is the InChIKey of 2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is HCBMPCOTYXEXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-9-13-3-1-2-4-14(13)20-11-15(19)17-7-5-12(10-17)6-8-18/h1-4,12,18H,5-8,10-11H2.
What are the key properties of 2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 115746379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).