2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid

C11H7F2NO4 — CID 75480356

IUPAC2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2C(F)(F)C1=O
InChIInChI=1S/C11H7F2NO4/c12-11(13)7-4-2-1-3-6(7)9(17)14(10(11)18)5-8(15)16/h1-4H,5H2,(H,15,16)
InChIKeyYNOUAMNTRVEYJO-UHFFFAOYSA-N
MW255.18 g/mol
LogP0.85
Rot. Bonds2

About 2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid

2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid (PubChem CID 75480356) has the molecular formula C11H7F2NO4 and a molecular weight of 255.18 g/mol. Its IUPAC name is 2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid
PubChem CID75480356
Molecular FormulaC11H7F2NO4
Molecular Weight255.18 g/mol
Exact Mass255.03
IUPAC Name2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2C(F)(F)C1=O
InChIInChI=1S/C11H7F2NO4/c12-11(13)7-4-2-1-3-6(7)9(17)14(10(11)18)5-8(15)16/h1-4H,5H2,(H,15,16)
InChIKeyYNOUAMNTRVEYJO-UHFFFAOYSA-N
XLogP0.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Alrestatin
CID 2120
2-methylisoquinoline-1,3,4(2H)-trione
CID 1714901
2-(1,3-Dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
CID 576490
1,3,4(2H)-Isoquinolinetrione, 2-(2-propenyl)-
CID 11629882
2-Methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 349436
3-(1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)propanoic acid
CID 4962537
2-(1,3-Dioxo-1H-benzo(DE)isoquinolin-2(3H)-YL)propanoic acid
CID 3130885
2-(1-Oxo-1,2-dihydroisoquinolin-2-yl)acetic acid
CID 641185
Isoquinoline-1,3,4-trione, 2-ethyl-
CID 182620
2-(Prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 10397859
3,4-Dihydro-1-oxo-2(1H)-isoquinolineacetic acid
CID 14177089
2-((2-(Trifluoromethyl)phenyl)formamido)acetic acid
CID 16777818

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid (CID 75480356) is 2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid is O=C(O)CN1C(=O)c2ccccc2C(F)(F)C1=O.
What is the InChIKey of 2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid?
The InChIKey is YNOUAMNTRVEYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO4/c12-11(13)7-4-2-1-3-6(7)9(17)14(10(11)18)5-8(15)16/h1-4H,5H2,(H,15,16).
What are the key properties of 2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid?
2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid has a molecular weight of 255.18 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)acetic acid is sourced from PubChem (CID 75480356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).