3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile

C12H13NO2 — CID 79131894

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)C(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H13NO2/c1-8(7-13)12(14)10-2-3-11-9(6-10)4-5-15-11/h2-3,6,8,12,14H,4-5H2,1H3
InChIKeyIVSYKXCFHOZWFT-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.81
Rot. Bonds2

About 3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile

3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile (PubChem CID 79131894) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
PubChem CID79131894
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
SMILESCC(C#N)C(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H13NO2/c1-8(7-13)12(14)10-2-3-11-9(6-10)4-5-15-11/h2-3,6,8,12,14H,4-5H2,1H3
InChIKeyIVSYKXCFHOZWFT-UHFFFAOYSA-N
XLogP1.81
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile
CID 116960717
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)acetonitrile
CID 43804562
1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
CID 103454434
methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate
CID 62394211
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820027
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-amine;hydrochloride
CID 86263152
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxyethanol
CID 79567949
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol
CID 171890368
1-(2,3-dihydro-1-benzofuran-5-yl)-1-methoxy-N,N-dimethylmethanamine
CID 116914533
5-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-2,3-dihydro-1-benzofuran
CID 158005969
5-butan-2-yl-2,3-dihydro-1-benzofuran
CID 89176252

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile (CID 79131894) is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile is CC(C#N)C(O)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile?
The InChIKey is IVSYKXCFHOZWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8(7-13)12(14)10-2-3-11-9(6-10)4-5-15-11/h2-3,6,8,12,14H,4-5H2,1H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile?
3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile has a molecular weight of 203.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 79131894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).