5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile

C13H14N2O — CID 66518742

IUPAC5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile
SMILESN#Cc1cc([C@@H]2CCCN2)cc2c1OCC2
InChIInChI=1S/C13H14N2O/c14-8-11-7-10(12-2-1-4-15-12)6-9-3-5-16-13(9)11/h6-7,12,15H,1-5H2/t12-/m0/s1
InChIKeyCAWPIPIEUGPDEF-LBPRGKRZSA-N
MW214.27 g/mol
LogP1.92
Rot. Bonds1

About 5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile

5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile (PubChem CID 66518742) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile.

Molecular Properties

Compound Name5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile
PubChem CID66518742
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile
SMILESN#Cc1cc([C@@H]2CCCN2)cc2c1OCC2
InChIInChI=1S/C13H14N2O/c14-8-11-7-10(12-2-1-4-15-12)6-9-3-5-16-13(9)11/h6-7,12,15H,1-5H2/t12-/m0/s1
InChIKeyCAWPIPIEUGPDEF-LBPRGKRZSA-N
XLogP1.92
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(8-fluoro-3,4-dihydro-2H-chromen-6-yl)pyrrolidine
CID 66519309
(2R)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)azetidine
CID 130708733
(2S)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine
CID 66519243
2-hydroxy-5-pyrrolidin-2-ylbenzonitrile
CID 77131425
(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)piperidine
CID 96763073
2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 66518349
(2S)-2-(5-fluoro-3,4-dihydro-2H-chromen-7-yl)pyrrolidine
CID 66519323
3-fluoro-5-[(2R)-pyrrolidin-2-yl]benzonitrile
CID 66518446
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117319502
2,3-dimethoxy-5-piperidin-2-ylbenzonitrile
CID 117368230
2-(7-bromo-2,3-dihydro-1H-inden-5-yl)pyrrolidine
CID 84711652
(2S)-2-(7-chloro-2,3-dihydro-1H-inden-5-yl)pyrrolidine
CID 66519431

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile?
The IUPAC name of 5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile (CID 66518742) is 5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile.
What is the SMILES notation for 5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile?
The canonical SMILES for 5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile is N#Cc1cc([C@@H]2CCCN2)cc2c1OCC2.
What is the InChIKey of 5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile?
The InChIKey is CAWPIPIEUGPDEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O/c14-8-11-7-10(12-2-1-4-15-12)6-9-3-5-16-13(9)11/h6-7,12,15H,1-5H2/t12-/m0/s1.
What are the key properties of 5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile?
5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1-benzofuran-7-carbonitrile is sourced from PubChem (CID 66518742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).