3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile

C14H18N2O — CID 55159835

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile
SMILESCCC(CC#N)N1CCOc2ccccc2C1
InChIInChI=1S/C14H18N2O/c1-2-13(7-8-15)16-9-10-17-14-6-4-3-5-12(14)11-16/h3-6,13H,2,7,9-11H2,1H3
InChIKeyOEGHAKMNQAJEOY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.57
Rot. Bonds3

About 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile

3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile (PubChem CID 55159835) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile
PubChem CID55159835
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile
SMILESCCC(CC#N)N1CCOc2ccccc2C1
InChIInChI=1S/C14H18N2O/c1-2-13(7-8-15)16-9-10-17-14-6-4-3-5-12(14)11-16/h3-6,13H,2,7,9-11H2,1H3
InChIKeyOEGHAKMNQAJEOY-UHFFFAOYSA-N
XLogP2.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile (CID 55159835) is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile is CCC(CC#N)N1CCOc2ccccc2C1.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile?
The InChIKey is OEGHAKMNQAJEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-13(7-8-15)16-9-10-17-14-6-4-3-5-12(14)11-16/h3-6,13H,2,7,9-11H2,1H3.
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile?
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile has a molecular weight of 230.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile is sourced from PubChem (CID 55159835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).