2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile

C12H8FNO2 — CID 107937001

IUPAC2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile
SMILESN#Cc1cc(C2CC(=O)C=CO2)ccc1F
InChIInChI=1S/C12H8FNO2/c13-11-2-1-8(5-9(11)7-14)12-6-10(15)3-4-16-12/h1-5,12H,6H2
InChIKeyPAWWPIFOIMMQMM-UHFFFAOYSA-N
MW217.20 g/mol
LogP2.24
Rot. Bonds1

About 2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile

2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile (PubChem CID 107937001) has the molecular formula C12H8FNO2 and a molecular weight of 217.20 g/mol. Its IUPAC name is 2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile
PubChem CID107937001
Molecular FormulaC12H8FNO2
Molecular Weight217.20 g/mol
Exact Mass217.05
IUPAC Name2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile
SMILESN#Cc1cc(C2CC(=O)C=CO2)ccc1F
InChIInChI=1S/C12H8FNO2/c13-11-2-1-8(5-9(11)7-14)12-6-10(15)3-4-16-12/h1-5,12H,6H2
InChIKeyPAWWPIFOIMMQMM-UHFFFAOYSA-N
XLogP2.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile (CID 107937001) is 2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile is N#Cc1cc(C2CC(=O)C=CO2)ccc1F.
What is the InChIKey of 2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile?
The InChIKey is PAWWPIFOIMMQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO2/c13-11-2-1-8(5-9(11)7-14)12-6-10(15)3-4-16-12/h1-5,12H,6H2.
What are the key properties of 2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile?
2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile has a molecular weight of 217.20 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-oxo-2,3-dihydropyran-2-yl)benzonitrile is sourced from PubChem (CID 107937001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).