4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile

C12H12N2O2 — CID 121199404

IUPAC4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
SMILESN#CC1CNCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O2/c13-4-9-5-14-6-10(9)8-1-2-11-12(3-8)16-7-15-11/h1-3,9-10,14H,5-7H2
InChIKeyQXIMYRMWGKAGJF-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.24
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile

4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile (PubChem CID 121199404) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
PubChem CID121199404
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
SMILESN#CC1CNCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O2/c13-4-9-5-14-6-10(9)8-1-2-11-12(3-8)16-7-15-11/h1-3,9-10,14H,5-7H2
InChIKeyQXIMYRMWGKAGJF-UHFFFAOYSA-N
XLogP1.24
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine
CID 129494013
(3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile
CID 129463067
(3R)-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-3-carbonitrile
CID 170222546
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108
(3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile
CID 129493162
3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropane-1-carbonitrile
CID 66748443
(3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile
CID 129493041
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
2-(1,3-benzodioxol-5-yl)piperazine
CID 2771771
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
3-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidine
CID 82281355
(1R,5S)-6-(1,3-benzodioxol-5-yl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 7357206

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile (CID 121199404) is 4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile is N#CC1CNCC1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile?
The InChIKey is QXIMYRMWGKAGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-4-9-5-14-6-10(9)8-1-2-11-12(3-8)16-7-15-11/h1-3,9-10,14H,5-7H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 121199404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).