N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide

C13H15N3O — CID 171048746

IUPACN-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide
SMILESCC(=O)NC(C#N)Cc1ccc2c(c1)CNC2
InChIInChI=1S/C13H15N3O/c1-9(17)16-13(6-14)5-10-2-3-11-7-15-8-12(11)4-10/h2-4,13,15H,5,7-8H2,1H3,(H,16,17)
InChIKeyBLYFUGVCRLKXEZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.86
Rot. Bonds3

About N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide

N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide (PubChem CID 171048746) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide
PubChem CID171048746
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide
SMILESCC(=O)NC(C#N)Cc1ccc2c(c1)CNC2
InChIInChI=1S/C13H15N3O/c1-9(17)16-13(6-14)5-10-2-3-11-7-15-8-12(11)4-10/h2-4,13,15H,5,7-8H2,1H3,(H,16,17)
InChIKeyBLYFUGVCRLKXEZ-UHFFFAOYSA-N
XLogP0.86
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide?
The IUPAC name of N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide (CID 171048746) is N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide.
What is the SMILES notation for N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide?
The canonical SMILES for N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide is CC(=O)NC(C#N)Cc1ccc2c(c1)CNC2.
What is the InChIKey of N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide?
The InChIKey is BLYFUGVCRLKXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9(17)16-13(6-14)5-10-2-3-11-7-15-8-12(11)4-10/h2-4,13,15H,5,7-8H2,1H3,(H,16,17).
What are the key properties of N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide?
N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide has a molecular weight of 229.28 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]acetamide is sourced from PubChem (CID 171048746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).