ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate

C15H15NO3 — CID 70696436

IUPACethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)c1nccc2ccccc12
InChIInChI=1S/C15H15NO3/c1-3-19-15(18)10(2)14(17)13-12-7-5-4-6-11(12)8-9-16-13/h4-10H,3H2,1-2H3
InChIKeyVOAJPDKSDVEQBX-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.62
Rot. Bonds4

About ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate

ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate (PubChem CID 70696436) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate
PubChem CID70696436
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Nameethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)c1nccc2ccccc12
InChIInChI=1S/C15H15NO3/c1-3-19-15(18)10(2)14(17)13-12-7-5-4-6-11(12)8-9-16-13/h4-10H,3H2,1-2H3
InChIKeyVOAJPDKSDVEQBX-UHFFFAOYSA-N
XLogP2.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.62
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-1-yl-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate (CID 70696436) is ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate is CCOC(=O)C(C)C(=O)c1nccc2ccccc12.
What is the InChIKey of ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate?
The InChIKey is VOAJPDKSDVEQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-3-19-15(18)10(2)14(17)13-12-7-5-4-6-11(12)8-9-16-13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate?
ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate has a molecular weight of 257.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate is sourced from PubChem (CID 70696436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).