ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate

C13H17NO2 — CID 2839036

IUPACethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCCOC(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)10-14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,2,7-10H2,1H3
InChIKeyGHOHMWFWHPKYBJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.61
Rot. Bonds3

About ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate

ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate (PubChem CID 2839036) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
PubChem CID2839036
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCCOC(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)10-14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,2,7-10H2,1H3
InChIKeyGHOHMWFWHPKYBJ-UHFFFAOYSA-N
XLogP1.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The IUPAC name of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate (CID 2839036) is ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The canonical SMILES for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate is CCOC(=O)CN1CCc2ccccc2C1.
What is the InChIKey of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The InChIKey is GHOHMWFWHPKYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-16-13(15)10-14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate?
ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate has a molecular weight of 219.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 2839036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).