4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile

C13H15NO3 — CID 82082719

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
SMILESN#CCCC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO3/c14-6-1-3-11(15)10-4-5-12-13(9-10)17-8-2-7-16-12/h4-5,9,11,15H,1-3,7-8H2
InChIKeyFSZOHUJEDRMLNO-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.19
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile (PubChem CID 82082719) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
PubChem CID82082719
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
SMILESN#CCCC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO3/c14-6-1-3-11(15)10-4-5-12-13(9-10)17-8-2-7-16-12/h4-5,9,11,15H,1-3,7-8H2
InChIKeyFSZOHUJEDRMLNO-UHFFFAOYSA-N
XLogP2.19
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
CID 105094300
4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile
CID 116939964
4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
CID 83922145
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(propylamino)propan-1-ol
CID 112510973
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol
CID 105094293
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile (CID 82082719) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile is N#CCCC(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile?
The InChIKey is FSZOHUJEDRMLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c14-6-1-3-11(15)10-4-5-12-13(9-10)17-8-2-7-16-12/h4-5,9,11,15H,1-3,7-8H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile has a molecular weight of 233.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile is sourced from PubChem (CID 82082719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).