[1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate

C14H16N2O2 — CID 22344485

IUPAC[1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCCN2CCC#N
InChIInChI=1S/C14H16N2O2/c1-11(17)18-14-7-2-6-13-12(14)5-3-9-16(13)10-4-8-15/h2,6-7H,3-5,9-10H2,1H3
InChIKeyYBMMAEBTHAGQDJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.28
Rot. Bonds3

About [1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate

[1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate (PubChem CID 22344485) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is [1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate.

Molecular Properties

Compound Name[1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate
PubChem CID22344485
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name[1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate
SMILESCC(=O)Oc1cccc2c1CCCN2CCC#N
InChIInChI=1S/C14H16N2O2/c1-11(17)18-14-7-2-6-13-12(14)5-3-9-16(13)10-4-8-15/h2,6-7H,3-5,9-10H2,1H3
InChIKeyYBMMAEBTHAGQDJ-UHFFFAOYSA-N
XLogP2.28
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate?
The IUPAC name of [1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate (CID 22344485) is [1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate.
What is the SMILES notation for [1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate?
The canonical SMILES for [1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate is CC(=O)Oc1cccc2c1CCCN2CCC#N.
What is the InChIKey of [1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate?
The InChIKey is YBMMAEBTHAGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11(17)18-14-7-2-6-13-12(14)5-3-9-16(13)10-4-8-15/h2,6-7H,3-5,9-10H2,1H3.
What are the key properties of [1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate?
[1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate has a molecular weight of 244.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoethyl)-3,4-dihydro-2H-quinolin-5-yl] acetate is sourced from PubChem (CID 22344485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).