3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate

C15H11FN2O4 — CID 25228580

IUPAC3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate
SMILESCOC(=O)C[n+]1c([O-])c(C(=O)F)n2ccc3ccccc3c21
InChIInChI=1S/C15H11FN2O4/c1-22-11(19)8-18-14-10-5-3-2-4-9(10)6-7-17(14)12(13(16)20)15(18)21/h2-7H,8H2,1H3
InChIKeySYRQJPCWNAVKEY-UHFFFAOYSA-N
MW302.26 g/mol
LogP0.74
Rot. Bonds3

About 3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate

3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate (PubChem CID 25228580) has the molecular formula C15H11FN2O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is 3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate.

Molecular Properties

Compound Name3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate
PubChem CID25228580
Molecular FormulaC15H11FN2O4
Molecular Weight302.26 g/mol
Exact Mass302.07
IUPAC Name3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate
SMILESCOC(=O)C[n+]1c([O-])c(C(=O)F)n2ccc3ccccc3c21
InChIInChI=1S/C15H11FN2O4/c1-22-11(19)8-18-14-10-5-3-2-4-9(10)6-7-17(14)12(13(16)20)15(18)21/h2-7H,8H2,1H3
InChIKeySYRQJPCWNAVKEY-UHFFFAOYSA-N
XLogP0.74
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate?
The IUPAC name of 3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate (CID 25228580) is 3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate.
What is the SMILES notation for 3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate?
The canonical SMILES for 3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate is COC(=O)C[n+]1c([O-])c(C(=O)F)n2ccc3ccccc3c21.
What is the InChIKey of 3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate?
The InChIKey is SYRQJPCWNAVKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O4/c1-22-11(19)8-18-14-10-5-3-2-4-9(10)6-7-17(14)12(13(16)20)15(18)21/h2-7H,8H2,1H3.
What are the key properties of 3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate?
3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate has a molecular weight of 302.26 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate is sourced from PubChem (CID 25228580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).