3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile

C17H16N2O2 — CID 52675857

IUPAC3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCOc3ccccc32)c1
InChIInChI=1S/C17H16N2O2/c18-13-14-4-3-5-15(12-14)20-10-8-19-9-11-21-17-7-2-1-6-16(17)19/h1-7,12H,8-11H2
InChIKeyWSLPVWFDLVIODF-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.84
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile

3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile (PubChem CID 52675857) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile
PubChem CID52675857
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCOc3ccccc32)c1
InChIInChI=1S/C17H16N2O2/c18-13-14-4-3-5-15(12-14)20-10-8-19-9-11-21-17-7-2-1-6-16(17)19/h1-7,12H,8-11H2
InChIKeyWSLPVWFDLVIODF-UHFFFAOYSA-N
XLogP2.84
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile (CID 52675857) is 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile is N#Cc1cccc(OCCN2CCOc3ccccc32)c1.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile?
The InChIKey is WSLPVWFDLVIODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-13-14-4-3-5-15(12-14)20-10-8-19-9-11-21-17-7-2-1-6-16(17)19/h1-7,12H,8-11H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile?
3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 52675857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).