5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile

C9H6FNO2 — CID 121412588

IUPAC5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESN#Cc1c(F)ccc2c1C(O)CO2
InChIInChI=1S/C9H6FNO2/c10-6-1-2-8-9(5(6)3-11)7(12)4-13-8/h1-2,7,12H,4H2
InChIKeyCXBHZHNIOJOJBG-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.12
Rot. Bonds

About 5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile

5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile (PubChem CID 121412588) has the molecular formula C9H6FNO2 and a molecular weight of 179.15 g/mol. Its IUPAC name is 5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile
PubChem CID121412588
Molecular FormulaC9H6FNO2
Molecular Weight179.15 g/mol
Exact Mass179.04
IUPAC Name5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESN#Cc1c(F)ccc2c1C(O)CO2
InChIInChI=1S/C9H6FNO2/c10-6-1-2-8-9(5(6)3-11)7(12)4-13-8/h1-2,7,12H,4H2
InChIKeyCXBHZHNIOJOJBG-UHFFFAOYSA-N
XLogP1.12
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile?
The IUPAC name of 5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile (CID 121412588) is 5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile.
What is the SMILES notation for 5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile?
The canonical SMILES for 5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile is N#Cc1c(F)ccc2c1C(O)CO2.
What is the InChIKey of 5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile?
The InChIKey is CXBHZHNIOJOJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2/c10-6-1-2-8-9(5(6)3-11)7(12)4-13-8/h1-2,7,12H,4H2.
What are the key properties of 5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile?
5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile has a molecular weight of 179.15 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile is sourced from PubChem (CID 121412588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).