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

C17H16N2O — CID 107927465

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCOc3ccccc3C2)c(C#N)c1
InChIInChI=1S/C17H16N2O/c1-13-6-7-16(15(10-13)11-18)19-8-9-20-17-5-3-2-4-14(17)12-19/h2-7,10H,8-9,12H2,1H3
InChIKeyULECXLIJUIIFRF-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.27
Rot. Bonds1

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

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile (PubChem CID 107927465) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile
PubChem CID107927465
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCOc3ccccc3C2)c(C#N)c1
InChIInChI=1S/C17H16N2O/c1-13-6-7-16(15(10-13)11-18)19-8-9-20-17-5-3-2-4-14(17)12-19/h2-7,10H,8-9,12H2,1H3
InChIKeyULECXLIJUIIFRF-UHFFFAOYSA-N
XLogP3.27
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.27
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)-5-methylbenzonitrile?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile (CID 107927465) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile is Cc1ccc(N2CCOc3ccccc3C2)c(C#N)c1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile?
The InChIKey is ULECXLIJUIIFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-13-6-7-16(15(10-13)11-18)19-8-9-20-17-5-3-2-4-14(17)12-19/h2-7,10H,8-9,12H2,1H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.27, 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)-5-methylbenzonitrile is sourced from PubChem (CID 107927465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).