2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile

C16H16N2O2 — CID 4901230

IUPAC2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccc(C2=NOC3C4CCC(C4)C23)cc1
InChIInChI=1S/C16H16N2O2/c17-7-8-19-13-5-3-10(4-6-13)15-14-11-1-2-12(9-11)16(14)20-18-15/h3-6,11-12,14,16H,1-2,8-9H2
InChIKeyTWRLJXRXYMXWQM-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile

2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile (PubChem CID 4901230) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile
PubChem CID4901230
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile
SMILESN#CCOc1ccc(C2=NOC3C4CCC(C4)C23)cc1
InChIInChI=1S/C16H16N2O2/c17-7-8-19-13-5-3-10(4-6-13)15-14-11-1-2-12(9-11)16(14)20-18-15/h3-6,11-12,14,16H,1-2,8-9H2
InChIKeyTWRLJXRXYMXWQM-UHFFFAOYSA-N
XLogP2.74
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile (CID 4901230) is 2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile is N#CCOc1ccc(C2=NOC3C4CCC(C4)C23)cc1.
What is the InChIKey of 2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile?
The InChIKey is TWRLJXRXYMXWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-7-8-19-13-5-3-10(4-6-13)15-14-11-1-2-12(9-11)16(14)20-18-15/h3-6,11-12,14,16H,1-2,8-9H2.
What are the key properties of 2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile?
2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl)phenoxy]acetonitrile is sourced from PubChem (CID 4901230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).