2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid

C15H11FN2O6 — CID 19778656

IUPAC2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
SMILESCOC(=O)C1(CC(=O)O)C(=O)N(CC#N)C(=O)c2ccc(F)cc21
InChIInChI=1S/C15H11FN2O6/c1-24-14(23)15(7-11(19)20)10-6-8(16)2-3-9(10)12(21)18(5-4-17)13(15)22/h2-3,6H,5,7H2,1H3,(H,19,20)
InChIKeyAYICWSJLGOVFIR-UHFFFAOYSA-N
MW334.26 g/mol
LogP0.22
Rot. Bonds4

About 2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid

2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid (PubChem CID 19778656) has the molecular formula C15H11FN2O6 and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
PubChem CID19778656
Molecular FormulaC15H11FN2O6
Molecular Weight334.26 g/mol
Exact Mass334.06
IUPAC Name2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
SMILESCOC(=O)C1(CC(=O)O)C(=O)N(CC#N)C(=O)c2ccc(F)cc21
InChIInChI=1S/C15H11FN2O6/c1-24-14(23)15(7-11(19)20)10-6-8(16)2-3-9(10)12(21)18(5-4-17)13(15)22/h2-3,6H,5,7H2,1H3,(H,19,20)
InChIKeyAYICWSJLGOVFIR-UHFFFAOYSA-N
XLogP0.22
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid (CID 19778656) is 2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid is COC(=O)C1(CC(=O)O)C(=O)N(CC#N)C(=O)c2ccc(F)cc21.
What is the InChIKey of 2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
The InChIKey is AYICWSJLGOVFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O6/c1-24-14(23)15(7-11(19)20)10-6-8(16)2-3-9(10)12(21)18(5-4-17)13(15)22/h2-3,6H,5,7H2,1H3,(H,19,20).
What are the key properties of 2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid?
2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid has a molecular weight of 334.26 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid is sourced from PubChem (CID 19778656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).