2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile

C13H16N2O3 — CID 106669436

IUPAC2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CC(O)C(O)C1
InChIInChI=1S/C13H16N2O3/c14-7-10-3-1-2-4-13(10)18-6-5-15-8-11(16)12(17)9-15/h1-4,11-12,16-17H,5-6,8-9H2
InChIKeyIDRRDLRFVTWALP-UHFFFAOYSA-N
MW248.28 g/mol
LogP-0.03
Rot. Bonds4

About 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile

2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile (PubChem CID 106669436) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
PubChem CID106669436
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CC(O)C(O)C1
InChIInChI=1S/C13H16N2O3/c14-7-10-3-1-2-4-13(10)18-6-5-15-8-11(16)12(17)9-15/h1-4,11-12,16-17H,5-6,8-9H2
InChIKeyIDRRDLRFVTWALP-UHFFFAOYSA-N
XLogP-0.03
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394111
1-[2-(2-cyanophenoxy)ethyl]piperidine-4-carboxamide
CID 43288683
2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
CID 2996447
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49234217
2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile
CID 86825032
2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 175765241
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 114593257
(2R)-2-[1-[2-(2-cyanophenoxy)ethyl]piperidin-4-yl]-N-cyclopropyl-2-hydroxyacetamide
CID 129489237
2-[2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)ethoxy]benzonitrile
CID 114513535

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile (CID 106669436) is 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile is N#Cc1ccccc1OCCN1CC(O)C(O)C1.
What is the InChIKey of 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile?
The InChIKey is IDRRDLRFVTWALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-7-10-3-1-2-4-13(10)18-6-5-15-8-11(16)12(17)9-15/h1-4,11-12,16-17H,5-6,8-9H2.
What are the key properties of 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile?
2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile has a molecular weight of 248.28 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 106669436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).