ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate

C14H15NO3 — CID 22335004

IUPACethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate
SMILESCCOC(=O)Cn1c(C)cc2ccccc2c1=O
InChIInChI=1S/C14H15NO3/c1-3-18-13(16)9-15-10(2)8-11-6-4-5-7-12(11)14(15)17/h4-8H,3,9H2,1-2H3
InChIKeyJMZJTCRKJKLGBF-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.87
Rot. Bonds3

About ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate

ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate (PubChem CID 22335004) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate
PubChem CID22335004
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate
SMILESCCOC(=O)Cn1c(C)cc2ccccc2c1=O
InChIInChI=1S/C14H15NO3/c1-3-18-13(16)9-15-10(2)8-11-6-4-5-7-12(11)14(15)17/h4-8H,3,9H2,1-2H3
InChIKeyJMZJTCRKJKLGBF-UHFFFAOYSA-N
XLogP1.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate (CID 22335004) is ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate is CCOC(=O)Cn1c(C)cc2ccccc2c1=O.
What is the InChIKey of ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate?
The InChIKey is JMZJTCRKJKLGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-18-13(16)9-15-10(2)8-11-6-4-5-7-12(11)14(15)17/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate?
ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate has a molecular weight of 245.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-1-oxoisoquinolin-2-yl)acetate is sourced from PubChem (CID 22335004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).