3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile

C12H14N2O — CID 2817317

IUPAC3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile
SMILESN#CCCn1c2c(ccc1=O)CCCC2
InChIInChI=1S/C12H14N2O/c13-8-3-9-14-11-5-2-1-4-10(11)6-7-12(14)15/h6-7H,1-5,9H2
InChIKeyWJIPDPMOSRIOEJ-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.64
Rot. Bonds2

About 3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile

3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile (PubChem CID 2817317) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile
PubChem CID2817317
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile
SMILESN#CCCn1c2c(ccc1=O)CCCC2
InChIInChI=1S/C12H14N2O/c13-8-3-9-14-11-5-2-1-4-10(11)6-7-12(14)15/h6-7H,1-5,9H2
InChIKeyWJIPDPMOSRIOEJ-UHFFFAOYSA-N
XLogP1.64
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile?
The IUPAC name of 3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile (CID 2817317) is 3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile?
The canonical SMILES for 3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile is N#CCCn1c2c(ccc1=O)CCCC2.
What is the InChIKey of 3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile?
The InChIKey is WJIPDPMOSRIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-8-3-9-14-11-5-2-1-4-10(11)6-7-12(14)15/h6-7H,1-5,9H2.
What are the key properties of 3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile?
3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile has a molecular weight of 202.26 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)propanenitrile is sourced from PubChem (CID 2817317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).