4-fluoro-1,3-dioxoisoindole-5-carbonitrile

C9H3FN2O2 — CID 67896074

IUPAC4-fluoro-1,3-dioxoisoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1F)C(=O)NC2=O
InChIInChI=1S/C9H3FN2O2/c10-7-4(3-11)1-2-5-6(7)9(14)12-8(5)13/h1-2H,(H,12,13,14)
InChIKeyXXYKIZSPSHGYJX-UHFFFAOYSA-N
MW190.13 g/mol
LogP0.58
Rot. Bonds

About 4-fluoro-1,3-dioxoisoindole-5-carbonitrile

4-fluoro-1,3-dioxoisoindole-5-carbonitrile (PubChem CID 67896074) has the molecular formula C9H3FN2O2 and a molecular weight of 190.13 g/mol. Its IUPAC name is 4-fluoro-1,3-dioxoisoindole-5-carbonitrile.

Molecular Properties

Compound Name4-fluoro-1,3-dioxoisoindole-5-carbonitrile
PubChem CID67896074
Molecular FormulaC9H3FN2O2
Molecular Weight190.13 g/mol
Exact Mass190.02
IUPAC Name4-fluoro-1,3-dioxoisoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1F)C(=O)NC2=O
InChIInChI=1S/C9H3FN2O2/c10-7-4(3-11)1-2-5-6(7)9(14)12-8(5)13/h1-2H,(H,12,13,14)
InChIKeyXXYKIZSPSHGYJX-UHFFFAOYSA-N
XLogP0.58
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.13
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,3-dioxoisoindole-5-carbonitrile?
The IUPAC name of 4-fluoro-1,3-dioxoisoindole-5-carbonitrile (CID 67896074) is 4-fluoro-1,3-dioxoisoindole-5-carbonitrile.
What is the SMILES notation for 4-fluoro-1,3-dioxoisoindole-5-carbonitrile?
The canonical SMILES for 4-fluoro-1,3-dioxoisoindole-5-carbonitrile is N#Cc1ccc2c(c1F)C(=O)NC2=O.
What is the InChIKey of 4-fluoro-1,3-dioxoisoindole-5-carbonitrile?
The InChIKey is XXYKIZSPSHGYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3FN2O2/c10-7-4(3-11)1-2-5-6(7)9(14)12-8(5)13/h1-2H,(H,12,13,14).
What are the key properties of 4-fluoro-1,3-dioxoisoindole-5-carbonitrile?
4-fluoro-1,3-dioxoisoindole-5-carbonitrile has a molecular weight of 190.13 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,3-dioxoisoindole-5-carbonitrile is sourced from PubChem (CID 67896074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).