2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione

C16H10FNO3 — CID 101438443

IUPAC2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
SMILESCc1ccc(N2C(=O)C(=O)c3ccccc3C2=O)c(F)c1
InChIInChI=1S/C16H10FNO3/c1-9-6-7-13(12(17)8-9)18-15(20)11-5-3-2-4-10(11)14(19)16(18)21/h2-8H,1H3
InChIKeyGTQBIHILHDVKSB-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.50
Rot. Bonds1

About 2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione

2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione (PubChem CID 101438443) has the molecular formula C16H10FNO3 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
PubChem CID101438443
Molecular FormulaC16H10FNO3
Molecular Weight283.26 g/mol
Exact Mass283.06
IUPAC Name2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
SMILESCc1ccc(N2C(=O)C(=O)c3ccccc3C2=O)c(F)c1
InChIInChI=1S/C16H10FNO3/c1-9-6-7-13(12(17)8-9)18-15(20)11-5-3-2-4-10(11)14(19)16(18)21/h2-8H,1H3
InChIKeyGTQBIHILHDVKSB-UHFFFAOYSA-N
XLogP2.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylphenyl)isoquinoline-1,3(2H,4H)-dione
CID 3739108
N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 11500289
N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclohexanecarboxamide
CID 11500400
N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 11536658
2-phenyl-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 11544054
N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 11652262
4-fluoro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 11695300
4,4-Dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2255761
2-o-Tolyl-4H-isoquinoline-1,3-dione
CID 3811962
2-(2-Fluorophenyl)-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 5067753
2-(4-Methylanilino)naphthalene-1,4-dione
CID 279009
2-[(4-Fluorophenyl)amino]-1,4-naphthalenedione
CID 15537875

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione?
The IUPAC name of 2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione (CID 101438443) is 2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione.
What is the SMILES notation for 2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione?
The canonical SMILES for 2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione is Cc1ccc(N2C(=O)C(=O)c3ccccc3C2=O)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione?
The InChIKey is GTQBIHILHDVKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO3/c1-9-6-7-13(12(17)8-9)18-15(20)11-5-3-2-4-10(11)14(19)16(18)21/h2-8H,1H3.
What are the key properties of 2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione?
2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione has a molecular weight of 283.26 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione is sourced from PubChem (CID 101438443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).