1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate

C10H9FNO- — CID 91130966

IUPAC1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate
SMILESC=C([O-])N1Cc2cccc(F)c2C1
InChIInChI=1S/C10H10FNO/c1-7(13)12-5-8-3-2-4-10(11)9(8)6-12/h2-4,13H,1,5-6H2/p-1
InChIKeyPTEFXLPOVMHVRG-UHFFFAOYSA-M
MW178.19 g/mol
LogP0.97
Rot. Bonds1

About 1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate

1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate (PubChem CID 91130966) has the molecular formula C10H9FNO- and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate.

Molecular Properties

Compound Name1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate
PubChem CID91130966
Molecular FormulaC10H9FNO-
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate
SMILESC=C([O-])N1Cc2cccc(F)c2C1
InChIInChI=1S/C10H10FNO/c1-7(13)12-5-8-3-2-4-10(11)9(8)6-12/h2-4,13H,1,5-6H2/p-1
InChIKeyPTEFXLPOVMHVRG-UHFFFAOYSA-M
XLogP0.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate?
The IUPAC name of 1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate (CID 91130966) is 1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate.
What is the SMILES notation for 1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate?
The canonical SMILES for 1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate is C=C([O-])N1Cc2cccc(F)c2C1.
What is the InChIKey of 1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate?
The InChIKey is PTEFXLPOVMHVRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10FNO/c1-7(13)12-5-8-3-2-4-10(11)9(8)6-12/h2-4,13H,1,5-6H2/p-1.
What are the key properties of 1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate?
1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate has a molecular weight of 178.19 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1,3-dihydroisoindol-2-yl)ethenolate is sourced from PubChem (CID 91130966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).