7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile

C9H6FNO3 — CID 117284928

IUPAC7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
SMILESN#Cc1c(O)c(F)cc2c1OCCO2
InChIInChI=1S/C9H6FNO3/c10-6-3-7-9(14-2-1-13-7)5(4-11)8(6)12/h3,12H,1-2H2
InChIKeyRTKZHPJEPHRLGK-UHFFFAOYSA-N
MW195.15 g/mol
LogP1.17
Rot. Bonds

About 7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile

7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile (PubChem CID 117284928) has the molecular formula C9H6FNO3 and a molecular weight of 195.15 g/mol. Its IUPAC name is 7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile.

Molecular Properties

Compound Name7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
PubChem CID117284928
Molecular FormulaC9H6FNO3
Molecular Weight195.15 g/mol
Exact Mass195.03
IUPAC Name7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
SMILESN#Cc1c(O)c(F)cc2c1OCCO2
InChIInChI=1S/C9H6FNO3/c10-6-3-7-9(14-2-1-13-7)5(4-11)8(6)12/h3,12H,1-2H2
InChIKeyRTKZHPJEPHRLGK-UHFFFAOYSA-N
XLogP1.17
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The IUPAC name of 7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile (CID 117284928) is 7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile.
What is the SMILES notation for 7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The canonical SMILES for 7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile is N#Cc1c(O)c(F)cc2c1OCCO2.
What is the InChIKey of 7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The InChIKey is RTKZHPJEPHRLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO3/c10-6-3-7-9(14-2-1-13-7)5(4-11)8(6)12/h3,12H,1-2H2.
What are the key properties of 7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile has a molecular weight of 195.15 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile is sourced from PubChem (CID 117284928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).