3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile

C16H20N2O — CID 79569757

IUPAC3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile
SMILESN#CCCN(CCC1CCCC1=O)c1ccccc1
InChIInChI=1S/C16H20N2O/c17-11-5-12-18(15-7-2-1-3-8-15)13-10-14-6-4-9-16(14)19/h1-3,7-8,14H,4-6,9-10,12-13H2
InChIKeyYADBPAXMEOGQQS-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.17
Rot. Bonds6

About 3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile

3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile (PubChem CID 79569757) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile
PubChem CID79569757
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile
SMILESN#CCCN(CCC1CCCC1=O)c1ccccc1
InChIInChI=1S/C16H20N2O/c17-11-5-12-18(15-7-2-1-3-8-15)13-10-14-6-4-9-16(14)19/h1-3,7-8,14H,4-6,9-10,12-13H2
InChIKeyYADBPAXMEOGQQS-UHFFFAOYSA-N
XLogP3.17
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile (CID 79569757) is 3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile is N#CCCN(CCC1CCCC1=O)c1ccccc1.
What is the InChIKey of 3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile?
The InChIKey is YADBPAXMEOGQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c17-11-5-12-18(15-7-2-1-3-8-15)13-10-14-6-4-9-16(14)19/h1-3,7-8,14H,4-6,9-10,12-13H2.
What are the key properties of 3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile?
3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile has a molecular weight of 256.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2-(2-oxocyclopentyl)ethyl]anilino]propanenitrile is sourced from PubChem (CID 79569757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).