3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile

C13H15NO2 — CID 154711647

IUPAC3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile
SMILESN#CCCC1(CCO)OCc2ccccc21
InChIInChI=1S/C13H15NO2/c14-8-3-6-13(7-9-15)12-5-2-1-4-11(12)10-16-13/h1-2,4-5,15H,3,6-7,9-10H2
InChIKeyIPNJWMFFXWIVJX-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.10
Rot. Bonds4

About 3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile

3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile (PubChem CID 154711647) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile
PubChem CID154711647
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile
SMILESN#CCCC1(CCO)OCc2ccccc21
InChIInChI=1S/C13H15NO2/c14-8-3-6-13(7-9-15)12-5-2-1-4-11(12)10-16-13/h1-2,4-5,15H,3,6-7,9-10H2
InChIKeyIPNJWMFFXWIVJX-UHFFFAOYSA-N
XLogP2.10
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol
CID 163014284
3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanenitrile
CID 132576520
3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile
CID 154720215
1,3-Dihydroisobenzofuran-5-carbonitrile
CID 11389458
1,3-Dihydro-2-benzofuran-1-carbonitrile
CID 23508755
1-(2-Hydroxyethyl)-3,4-dihydro-1H-2-benzopyran-6-carbonitrile
CID 23635693
(1S)-1-(2-Hydroxyethyl)-3,4-dihydro-1H-2-benzopyran-6-carbonitrile
CID 69306499
3-(1,3-Dihydro-2-benzofuran-5-yl)propan-1-ol
CID 85858728
3-Dihydro-5-isobenzofurancarbonitrile hydrobromide
CID 129844283
4-(Benzyloxy)-2-hydroxybutanenitrile
CID 390881
1-(4-Fluorophenyl)-1-(3-hydroxypropyl)-1,3-dihydro-5-isobenzofurancarbonitrile
CID 9835846
1-(4-fluorophenyl)-3H-2-benzofuran-1-carbonitrile
CID 57298186

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile?
The IUPAC name of 3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile (CID 154711647) is 3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile is N#CCCC1(CCO)OCc2ccccc21.
What is the InChIKey of 3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile?
The InChIKey is IPNJWMFFXWIVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c14-8-3-6-13(7-9-15)12-5-2-1-4-11(12)10-16-13/h1-2,4-5,15H,3,6-7,9-10H2.
What are the key properties of 3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile?
3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyethyl)-3H-2-benzofuran-1-yl]propanenitrile is sourced from PubChem (CID 154711647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).