methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate

C15H18ClNO3 — CID 25155530

IUPACmethyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate
SMILESCCN1CC(C)(CC(=O)OC)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C15H18ClNO3/c1-4-17-9-15(2,8-13(18)20-3)12-7-10(16)5-6-11(12)14(17)19/h5-7H,4,8-9H2,1-3H3
InChIKeyAYYVPPGVOWFCCS-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.64
Rot. Bonds3

About methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate

methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate (PubChem CID 25155530) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate
PubChem CID25155530
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namemethyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate
SMILESCCN1CC(C)(CC(=O)OC)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C15H18ClNO3/c1-4-17-9-15(2,8-13(18)20-3)12-7-10(16)5-6-11(12)14(17)19/h5-7H,4,8-9H2,1-3H3
InChIKeyAYYVPPGVOWFCCS-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate?
The IUPAC name of methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate (CID 25155530) is methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate.
What is the SMILES notation for methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate?
The canonical SMILES for methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate is CCN1CC(C)(CC(=O)OC)c2cc(Cl)ccc2C1=O.
What is the InChIKey of methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate?
The InChIKey is AYYVPPGVOWFCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-4-17-9-15(2,8-13(18)20-3)12-7-10(16)5-6-11(12)14(17)19/h5-7H,4,8-9H2,1-3H3.
What are the key properties of methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate?
methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate has a molecular weight of 295.77 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-2-ethyl-4-methyl-1-oxo-3H-isoquinolin-4-yl)acetate is sourced from PubChem (CID 25155530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).