3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile

C16H20N2O2 — CID 43289123

IUPAC3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCCCCCC2=O)c1
InChIInChI=1S/C16H20N2O2/c17-13-14-6-5-7-15(12-14)20-11-10-18-9-4-2-1-3-8-16(18)19/h5-7,12H,1-4,8-11H2
InChIKeyLJGWLTQXAVJOAP-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.73
Rot. Bonds4

About 3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile

3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile (PubChem CID 43289123) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
PubChem CID43289123
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCCCCCC2=O)c1
InChIInChI=1S/C16H20N2O2/c17-13-14-6-5-7-15(12-14)20-11-10-18-9-4-2-1-3-8-16(18)19/h5-7,12H,1-4,8-11H2
InChIKeyLJGWLTQXAVJOAP-UHFFFAOYSA-N
XLogP2.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile (CID 43289123) is 3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile is N#Cc1cccc(OCCN2CCCCCCC2=O)c1.
What is the InChIKey of 3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile?
The InChIKey is LJGWLTQXAVJOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-13-14-6-5-7-15(12-14)20-11-10-18-9-4-2-1-3-8-16(18)19/h5-7,12H,1-4,8-11H2.
What are the key properties of 3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile?
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 43289123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).