2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile

C14H13FN2O4S — CID 110448617

IUPAC2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(C1CCS(=O)(=O)C1)C2C#N
InChIInChI=1S/C14H13FN2O4S/c1-21-11-3-2-9(15)12-10(6-16)17(14(18)13(11)12)8-4-5-22(19,20)7-8/h2-3,8,10H,4-5,7H2,1H3
InChIKeyOZWAZIFSDDBNIX-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.04
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile

2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448617) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448617
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(F)c2c1C(=O)N(C1CCS(=O)(=O)C1)C2C#N
InChIInChI=1S/C14H13FN2O4S/c1-21-11-3-2-9(15)12-10(6-16)17(14(18)13(11)12)8-4-5-22(19,20)7-8/h2-3,8,10H,4-5,7H2,1H3
InChIKeyOZWAZIFSDDBNIX-UHFFFAOYSA-N
XLogP1.04
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110449005
4-(dimethylamino)-2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448520
2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
CID 110449328
7-fluoro-4-methoxy-3-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1H-isoindole-1-carbonitrile
CID 110448623
4-fluoro-2-(4-hydroxycyclohexyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448568
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 7723922
7-fluoro-4-methoxy-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448624
8-fluoro-5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbonitrile
CID 54411870
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120471
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376
5-[(2,4-dimethoxyphenyl)methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3791317
(5E)-1-(1,1-dioxothiolan-3-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6529798

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110448617) is 2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1ccc(F)c2c1C(=O)N(C1CCS(=O)(=O)C1)C2C#N.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is OZWAZIFSDDBNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-21-11-3-2-9(15)12-10(6-16)17(14(18)13(11)12)8-4-5-22(19,20)7-8/h2-3,8,10H,4-5,7H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 324.33 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-7-fluoro-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).