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

C13H15NO3 — CID 3960042

IUPACethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)12(15)14-8-7-10-5-3-4-6-11(10)9-14/h3-6H,2,7-9H2,1H3
InChIKeyJGLIIZKTFZSALR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.13
Rot. Bonds1

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

ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate (PubChem CID 3960042) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate
PubChem CID3960042
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)12(15)14-8-7-10-5-3-4-6-11(10)9-14/h3-6H,2,7-9H2,1H3
InChIKeyJGLIIZKTFZSALR-UHFFFAOYSA-N
XLogP1.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate (CID 3960042) is ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate?
The InChIKey is JGLIIZKTFZSALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-17-13(16)12(15)14-8-7-10-5-3-4-6-11(10)9-14/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate?
ethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetate has a molecular weight of 233.27 g/mol, XLogP of 1.13, 1 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)-2-oxoacetate is sourced from PubChem (CID 3960042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).