2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile

C16H20N2O2 — CID 82522163

IUPAC2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile
SMILESN#CCc1cc2c(n(CC3CCCO3)c1=O)CCCC2
InChIInChI=1S/C16H20N2O2/c17-8-7-13-10-12-4-1-2-6-15(12)18(16(13)19)11-14-5-3-9-20-14/h10,14H,1-7,9,11H2
InChIKeyLQMZDJBNUZEPJI-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.97
Rot. Bonds3

About 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile

2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile (PubChem CID 82522163) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile
PubChem CID82522163
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile
SMILESN#CCc1cc2c(n(CC3CCCO3)c1=O)CCCC2
InChIInChI=1S/C16H20N2O2/c17-8-7-13-10-12-4-1-2-6-15(12)18(16(13)19)11-14-5-3-9-20-14/h10,14H,1-7,9,11H2
InChIKeyLQMZDJBNUZEPJI-UHFFFAOYSA-N
XLogP1.97
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile?
The IUPAC name of 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile (CID 82522163) is 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile is N#CCc1cc2c(n(CC3CCCO3)c1=O)CCCC2.
What is the InChIKey of 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile?
The InChIKey is LQMZDJBNUZEPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-8-7-13-10-12-4-1-2-6-15(12)18(16(13)19)11-14-5-3-9-20-14/h10,14H,1-7,9,11H2.
What are the key properties of 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile?
2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile has a molecular weight of 272.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-3-yl]acetonitrile is sourced from PubChem (CID 82522163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).