ethyl 3-isoquinolin-3-yl-3-oxopropanoate

C14H13NO3 — CID 22925088

IUPACethyl 3-isoquinolin-3-yl-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C14H13NO3/c1-2-18-14(17)8-13(16)12-7-10-5-3-4-6-11(10)9-15-12/h3-7,9H,2,8H2,1H3
InChIKeySXPHAJSZUCTHOO-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.37
Rot. Bonds4

About ethyl 3-isoquinolin-3-yl-3-oxopropanoate

ethyl 3-isoquinolin-3-yl-3-oxopropanoate (PubChem CID 22925088) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 3-isoquinolin-3-yl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-isoquinolin-3-yl-3-oxopropanoate
PubChem CID22925088
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Nameethyl 3-isoquinolin-3-yl-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C14H13NO3/c1-2-18-14(17)8-13(16)12-7-10-5-3-4-6-11(10)9-15-12/h3-7,9H,2,8H2,1H3
InChIKeySXPHAJSZUCTHOO-UHFFFAOYSA-N
XLogP2.37
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-isoquinolin-3-yl-3-oxopropanoate?
The IUPAC name of ethyl 3-isoquinolin-3-yl-3-oxopropanoate (CID 22925088) is ethyl 3-isoquinolin-3-yl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-isoquinolin-3-yl-3-oxopropanoate?
The canonical SMILES for ethyl 3-isoquinolin-3-yl-3-oxopropanoate is CCOC(=O)CC(=O)c1cc2ccccc2cn1.
What is the InChIKey of ethyl 3-isoquinolin-3-yl-3-oxopropanoate?
The InChIKey is SXPHAJSZUCTHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-2-18-14(17)8-13(16)12-7-10-5-3-4-6-11(10)9-15-12/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 3-isoquinolin-3-yl-3-oxopropanoate?
ethyl 3-isoquinolin-3-yl-3-oxopropanoate has a molecular weight of 243.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isoquinolin-3-yl-3-oxopropanoate is sourced from PubChem (CID 22925088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).