methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate

C13H9FN2O4 — CID 10468666

IUPACmethyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(CC#N)C(=O)c2ccc(F)cc21
InChIInChI=1S/C13H9FN2O4/c1-20-13(19)10-9-6-7(14)2-3-8(9)11(17)16(5-4-15)12(10)18/h2-3,6,10H,5H2,1H3
InChIKeyYSBUMMCUZXUSQM-UHFFFAOYSA-N
MW276.22 g/mol
LogP0.59
Rot. Bonds2

About methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate

methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 10468666) has the molecular formula C13H9FN2O4 and a molecular weight of 276.22 g/mol. Its IUPAC name is methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID10468666
Molecular FormulaC13H9FN2O4
Molecular Weight276.22 g/mol
Exact Mass276.05
IUPAC Namemethyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(CC#N)C(=O)c2ccc(F)cc21
InChIInChI=1S/C13H9FN2O4/c1-20-13(19)10-9-6-7(14)2-3-8(9)11(17)16(5-4-15)12(10)18/h2-3,6,10H,5H2,1H3
InChIKeyYSBUMMCUZXUSQM-UHFFFAOYSA-N
XLogP0.59
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 10468666) is methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate is COC(=O)C1C(=O)N(CC#N)C(=O)c2ccc(F)cc21.
What is the InChIKey of methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is YSBUMMCUZXUSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4/c1-20-13(19)10-9-6-7(14)2-3-8(9)11(17)16(5-4-15)12(10)18/h2-3,6,10H,5H2,1H3.
What are the key properties of methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 276.22 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 10468666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).