methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate

C12H12FNO3 — CID 174552886

IUPACmethyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate
SMILESCOC(=O)C(F)C1CCc2cnccc2C1=O
InChIInChI=1S/C12H12FNO3/c1-17-12(16)10(13)9-3-2-7-6-14-5-4-8(7)11(9)15/h4-6,9-10H,2-3H2,1H3
InChIKeyYRIDLCNBMHSTBN-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.34
Rot. Bonds2

About methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate

methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate (PubChem CID 174552886) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate
PubChem CID174552886
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate
SMILESCOC(=O)C(F)C1CCc2cnccc2C1=O
InChIInChI=1S/C12H12FNO3/c1-17-12(16)10(13)9-3-2-7-6-14-5-4-8(7)11(9)15/h4-6,9-10H,2-3H2,1H3
InChIKeyYRIDLCNBMHSTBN-UHFFFAOYSA-N
XLogP1.34
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate?
The IUPAC name of methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate (CID 174552886) is methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate.
What is the SMILES notation for methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate?
The canonical SMILES for methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate is COC(=O)C(F)C1CCc2cnccc2C1=O.
What is the InChIKey of methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate?
The InChIKey is YRIDLCNBMHSTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-17-12(16)10(13)9-3-2-7-6-14-5-4-8(7)11(9)15/h4-6,9-10H,2-3H2,1H3.
What are the key properties of methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate?
methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate has a molecular weight of 237.23 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetate is sourced from PubChem (CID 174552886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).