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

C16H14N2O — CID 60968039

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
SMILESN#Cc1ccccc1N1CCOc2ccccc2C1
InChIInChI=1S/C16H14N2O/c17-11-13-5-1-3-7-15(13)18-9-10-19-16-8-4-2-6-14(16)12-18/h1-8H,9-10,12H2
InChIKeyHKXSIUJBMSZOCO-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.96
Rot. Bonds1

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

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile (PubChem CID 60968039) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
PubChem CID60968039
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
SMILESN#Cc1ccccc1N1CCOc2ccccc2C1
InChIInChI=1S/C16H14N2O/c17-11-13-5-1-3-7-15(13)18-9-10-19-16-8-4-2-6-14(16)12-18/h1-8H,9-10,12H2
InChIKeyHKXSIUJBMSZOCO-UHFFFAOYSA-N
XLogP2.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile (CID 60968039) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile is N#Cc1ccccc1N1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
The InChIKey is HKXSIUJBMSZOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c17-11-13-5-1-3-7-15(13)18-9-10-19-16-8-4-2-6-14(16)12-18/h1-8H,9-10,12H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile is sourced from PubChem (CID 60968039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).