3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile

C11H11NO3 — CID 43174885

IUPAC3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
SMILESCC(C#N)COc1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO3/c1-8(5-12)6-13-9-2-3-10-11(4-9)15-7-14-10/h2-4,8H,6-7H2,1H3
InChIKeyFPWRVYFPDPTWFM-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.95
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile

3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile (PubChem CID 43174885) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
PubChem CID43174885
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
SMILESCC(C#N)COc1ccc2c(c1)OCO2
InChIInChI=1S/C11H11NO3/c1-8(5-12)6-13-9-2-3-10-11(4-9)15-7-14-10/h2-4,8H,6-7H2,1H3
InChIKeyFPWRVYFPDPTWFM-UHFFFAOYSA-N
XLogP1.95
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
CID 82080454
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
CID 65256760
5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole
CID 64757101
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
CID 107115140
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile (CID 43174885) is 3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile is CC(C#N)COc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile?
The InChIKey is FPWRVYFPDPTWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8(5-12)6-13-9-2-3-10-11(4-9)15-7-14-10/h2-4,8H,6-7H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile?
3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile has a molecular weight of 205.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile is sourced from PubChem (CID 43174885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).