ethyl 2-isoquinolin-6-ylacetate

C13H13NO2 — CID 53408596

IUPACethyl 2-isoquinolin-6-ylacetate
SMILESCCOC(=O)Cc1ccc2cnccc2c1
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)8-10-3-4-12-9-14-6-5-11(12)7-10/h3-7,9H,2,8H2,1H3
InChIKeyFRZIOBLOQORNBH-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.34
Rot. Bonds3

About ethyl 2-isoquinolin-6-ylacetate

ethyl 2-isoquinolin-6-ylacetate (PubChem CID 53408596) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 2-isoquinolin-6-ylacetate.

Molecular Properties

Compound Nameethyl 2-isoquinolin-6-ylacetate
PubChem CID53408596
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl 2-isoquinolin-6-ylacetate
SMILESCCOC(=O)Cc1ccc2cnccc2c1
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)8-10-3-4-12-9-14-6-5-11(12)7-10/h3-7,9H,2,8H2,1H3
InChIKeyFRZIOBLOQORNBH-UHFFFAOYSA-N
XLogP2.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl isoquinoline-5-carboxylate
CID 313259
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
Isoquinoline-6-carboxylic acid
CID 22128831
(Z)-7-Naphthalen-2-yl-7-pyridin-3-yl-hept-6-enoic acid
CID 13285830
Ethyl (E)-7-phenyl-7-(3-pyridyl)-6-heptenoate
CID 13417304
3-(3-Naphthalen-2-yl-4-pyridinyl)propanoic acid
CID 162352589
Isoquinoline-7-carboxylic acid
CID 18468721
2-(Quinolin-8-yl)acetic acid
CID 16227542
Methyl 2-naphthalen-1-yl-3-pyridin-4-ylprop-2-enoate
CID 286001
7-Naphthalen-2-yl-7-pyridin-3-yl-hept-6-enoic acid
CID 13285829
Ethyl 1-(5-isoquinolinylmethyl)-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 16190375
2-[4-(5-Vinyl-pyridin-3-yl)-phenyl]-propionic acid
CID 44336366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isoquinolin-6-ylacetate?
The IUPAC name of ethyl 2-isoquinolin-6-ylacetate (CID 53408596) is ethyl 2-isoquinolin-6-ylacetate.
What is the SMILES notation for ethyl 2-isoquinolin-6-ylacetate?
The canonical SMILES for ethyl 2-isoquinolin-6-ylacetate is CCOC(=O)Cc1ccc2cnccc2c1.
What is the InChIKey of ethyl 2-isoquinolin-6-ylacetate?
The InChIKey is FRZIOBLOQORNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-16-13(15)8-10-3-4-12-9-14-6-5-11(12)7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-isoquinolin-6-ylacetate?
ethyl 2-isoquinolin-6-ylacetate has a molecular weight of 215.25 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isoquinolin-6-ylacetate is sourced from PubChem (CID 53408596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).