2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile

C18H17NO2 — CID 82139922

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile
SMILESCc1ccccc1CC(C#N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17NO2/c1-13-4-2-3-5-14(13)10-16(12-19)15-6-7-17-18(11-15)21-9-8-20-17/h2-7,11,16H,8-10H2,1H3
InChIKeyYZISPYDLNDSDFZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.62
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile (PubChem CID 82139922) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile
PubChem CID82139922
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile
SMILESCc1ccccc1CC(C#N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17NO2/c1-13-4-2-3-5-14(13)10-16(12-19)15-6-7-17-18(11-15)21-9-8-20-17/h2-7,11,16H,8-10H2,1H3
InChIKeyYZISPYDLNDSDFZ-UHFFFAOYSA-N
XLogP3.62
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)ethanol
CID 61088239
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanoic acid
CID 82139896
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile
CID 82141867
2-(4-methoxy-3-methylphenyl)-3-(2-methylphenyl)propanenitrile
CID 82091793
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 18129431
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105372772
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methylphenyl)ethanol
CID 61100428
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
CID 28700828
3-(2,5-dimethylphenyl)-2-phenylpropanenitrile
CID 82141321
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051021

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile (CID 82139922) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile is Cc1ccccc1CC(C#N)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile?
The InChIKey is YZISPYDLNDSDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-4-2-3-5-14(13)10-16(12-19)15-6-7-17-18(11-15)21-9-8-20-17/h2-7,11,16H,8-10H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile has a molecular weight of 279.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile is sourced from PubChem (CID 82139922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).