2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile

C14H13FN2O4S — CID 110448577

IUPAC2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(F)c2c(c1)C(C#N)N(C1CCS(=O)(=O)C1)C2=O
InChIInChI=1S/C14H13FN2O4S/c1-21-9-4-10-12(6-16)17(8-2-3-22(19,20)7-8)14(18)13(10)11(15)5-9/h4-5,8,12H,2-3,7H2,1H3
InChIKeyLVCACNOOMKLFLA-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.04
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile

2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448577) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448577
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(F)c2c(c1)C(C#N)N(C1CCS(=O)(=O)C1)C2=O
InChIInChI=1S/C14H13FN2O4S/c1-21-9-4-10-12(6-16)17(8-2-3-22(19,20)7-8)14(18)13(10)11(15)5-9/h4-5,8,12H,2-3,7H2,1H3
InChIKeyLVCACNOOMKLFLA-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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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110448577) is 2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1cc(F)c2c(c1)C(C#N)N(C1CCS(=O)(=O)C1)C2=O.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is LVCACNOOMKLFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-21-9-4-10-12(6-16)17(8-2-3-22(19,20)7-8)14(18)13(10)11(15)5-9/h4-5,8,12H,2-3,7H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
2-(1,1-dioxothiolan-3-yl)-4-fluoro-6-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)-4-fluoro-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).