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

C16H10FNO3 — CID 101438439

IUPAC2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione
SMILESCc1cc(F)ccc1N1C(=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10FNO3/c1-9-8-10(17)6-7-13(9)18-15(20)12-5-3-2-4-11(12)14(19)16(18)21/h2-8H,1H3
InChIKeyQZSDGKLPQSVDGF-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.50
Rot. Bonds1

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

2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione (PubChem CID 101438439) has the molecular formula C16H10FNO3 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione
PubChem CID101438439
Molecular FormulaC16H10FNO3
Molecular Weight283.26 g/mol
Exact Mass283.06
IUPAC Name2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione
SMILESCc1cc(F)ccc1N1C(=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10FNO3/c1-9-8-10(17)6-7-13(9)18-15(20)12-5-3-2-4-11(12)14(19)16(18)21/h2-8H,1H3
InChIKeyQZSDGKLPQSVDGF-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-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
CID 101438443
2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione
CID 168519278
2-(1,3-dioxoisoindol-2-yl)-5-fluoro-N-methylbenzamide
CID 168517272
2-[2-(bromomethyl)-5-fluorophenyl]isoindole-1,3-dione
CID 11688576
2-(2-ethylphenyl)-5-fluoroisoindole-1,3-dione
CID 70261734
(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate
CID 2133641
2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione
CID 167346877
2-[5-fluoro-2-(tetrazol-1-yl)phenyl]isoindole-1,3-dione
CID 168518069
5-amino-2-(5-fluoro-2-methylphenyl)isoindole-1,3-dione
CID 28773130
2-(3-bromo-2-methylphenyl)-5-fluoroisoindole-1,3-dione
CID 59375008
5,6-dimethyl-1-phenylindole-2,3-dione
CID 58784925
5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile
CID 168518990

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione (CID 101438439) is 2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione is Cc1cc(F)ccc1N1C(=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione?
The InChIKey is QZSDGKLPQSVDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO3/c1-9-8-10(17)6-7-13(9)18-15(20)12-5-3-2-4-11(12)14(19)16(18)21/h2-8H,1H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione?
2-(4-fluoro-2-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-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione is sourced from PubChem (CID 101438439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).