methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate

C12H12FNO3 — CID 134330790

IUPACmethyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1(F)C(=O)N(C)Cc2ccccc21
InChIInChI=1S/C12H12FNO3/c1-14-7-8-5-3-4-6-9(8)12(13,10(14)15)11(16)17-2/h3-6H,7H2,1-2H3
InChIKeyADXCRNCZSVZIPJ-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.00
Rot. Bonds1

About methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate

methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate (PubChem CID 134330790) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate
PubChem CID134330790
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1(F)C(=O)N(C)Cc2ccccc21
InChIInChI=1S/C12H12FNO3/c1-14-7-8-5-3-4-6-9(8)12(13,10(14)15)11(16)17-2/h3-6H,7H2,1-2H3
InChIKeyADXCRNCZSVZIPJ-UHFFFAOYSA-N
XLogP1.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate (CID 134330790) is methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate is COC(=O)C1(F)C(=O)N(C)Cc2ccccc21.
What is the InChIKey of methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate?
The InChIKey is ADXCRNCZSVZIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-14-7-8-5-3-4-6-9(8)12(13,10(14)15)11(16)17-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate?
methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-methyl-3-oxo-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 134330790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).