3-(1,3-benzodioxol-5-yloxy)pentanenitrile

C12H13NO3 — CID 43368057

IUPAC3-(1,3-benzodioxol-5-yloxy)pentanenitrile
SMILESCCC(CC#N)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO3/c1-2-9(5-6-13)16-10-3-4-11-12(7-10)15-8-14-11/h3-4,7,9H,2,5,8H2,1H3
InChIKeyXTYZEMRHGFPQRP-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.49
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yloxy)pentanenitrile

3-(1,3-benzodioxol-5-yloxy)pentanenitrile (PubChem CID 43368057) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)pentanenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)pentanenitrile
PubChem CID43368057
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(1,3-benzodioxol-5-yloxy)pentanenitrile
SMILESCCC(CC#N)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO3/c1-2-9(5-6-13)16-10-3-4-11-12(7-10)15-8-14-11/h3-4,7,9H,2,5,8H2,1H3
InChIKeyXTYZEMRHGFPQRP-UHFFFAOYSA-N
XLogP2.49
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yloxy)pentanoic acid
CID 114990501
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
CID 43174885
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
3-[3-(methylaminomethyl)phenoxy]pentanenitrile
CID 106485978
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
N-[2-(1,3-benzodioxol-5-yloxy)-3-methoxypropyl]-2-methylpropan-1-amine
CID 103228067
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)pentanenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)pentanenitrile (CID 43368057) is 3-(1,3-benzodioxol-5-yloxy)pentanenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)pentanenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)pentanenitrile is CCC(CC#N)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)pentanenitrile?
The InChIKey is XTYZEMRHGFPQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-9(5-6-13)16-10-3-4-11-12(7-10)15-8-14-11/h3-4,7,9H,2,5,8H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)pentanenitrile?
3-(1,3-benzodioxol-5-yloxy)pentanenitrile has a molecular weight of 219.24 g/mol, XLogP of 2.49, 4 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)pentanenitrile is sourced from PubChem (CID 43368057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).