ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate

C13H12ClNO4 — CID 59558356

IUPACethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCc2cnc(Cl)cc2C1=O
InChIInChI=1S/C13H12ClNO4/c1-2-19-13(18)12(17)8-4-3-7-6-15-10(14)5-9(7)11(8)16/h5-6,8H,2-4H2,1H3
InChIKeyPPJQAKRRFVXIJE-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.61
Rot. Bonds3

About ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate

ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate (PubChem CID 59558356) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate
PubChem CID59558356
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Nameethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCc2cnc(Cl)cc2C1=O
InChIInChI=1S/C13H12ClNO4/c1-2-19-13(18)12(17)8-4-3-7-6-15-10(14)5-9(7)11(8)16/h5-6,8H,2-4H2,1H3
InChIKeyPPJQAKRRFVXIJE-UHFFFAOYSA-N
XLogP1.61
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,4-dioxo-4-(pyridin-4-yl)butanoate hydrochloride
CID 166000826
Methyl 2,4-dioxo-4-(pyridin-4-yl)butanoate
CID 2771617
Ethyl 3-(3-chloropyridin-4-yl)-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 58851987
4-(3-Chloro-pyridin-4-yl)-4-oxo-3-(4-trifluoromethyl-phenyl)-butyric acid ethyl ester
CID 69148384
Ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate
CID 142405834
Ethyl 4-[6-chloro-4-(trifluoromethyl)pyridin-3-yl]-2,4-dioxobutanoate
CID 146279883
Ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate
CID 146878021
methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate
CID 174552886
2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid
CID 174567365
Methyl 4-(6-chloro-3-pyridyl)-4-oxo-butanoate
CID 9794558
Ethyl 3-(2-chloro-4-pyridin-4-ylphenyl)-3-oxopropanoate
CID 10266996
Ethyl 4-(2-chloro-3-pyridyl)-4-oxobutyrate
CID 11665902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate (CID 59558356) is ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate is CCOC(=O)C(=O)C1CCc2cnc(Cl)cc2C1=O.
What is the InChIKey of ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate?
The InChIKey is PPJQAKRRFVXIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-2-19-13(18)12(17)8-4-3-7-6-15-10(14)5-9(7)11(8)16/h5-6,8H,2-4H2,1H3.
What are the key properties of ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate?
ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate has a molecular weight of 281.69 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)-2-oxoacetate is sourced from PubChem (CID 59558356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).