1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one

C14H14FNO2 — CID 163611191

IUPAC1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one
SMILESCc1cccn(CC(=O)C2=CC=C(F)CC2)c1=O
InChIInChI=1S/C14H14FNO2/c1-10-3-2-8-16(14(10)18)9-13(17)11-4-6-12(15)7-5-11/h2-4,6,8H,5,7,9H2,1H3
InChIKeyHGBJDYQCPYVNOT-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.30
Rot. Bonds3

About 1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one

1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one (PubChem CID 163611191) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one
PubChem CID163611191
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one
SMILESCc1cccn(CC(=O)C2=CC=C(F)CC2)c1=O
InChIInChI=1S/C14H14FNO2/c1-10-3-2-8-16(14(10)18)9-13(17)11-4-6-12(15)7-5-11/h2-4,6,8H,5,7,9H2,1H3
InChIKeyHGBJDYQCPYVNOT-UHFFFAOYSA-N
XLogP2.30
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one?
The IUPAC name of 1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one (CID 163611191) is 1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one is Cc1cccn(CC(=O)C2=CC=C(F)CC2)c1=O.
What is the InChIKey of 1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one?
The InChIKey is HGBJDYQCPYVNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-10-3-2-8-16(14(10)18)9-13(17)11-4-6-12(15)7-5-11/h2-4,6,8H,5,7,9H2,1H3.
What are the key properties of 1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one?
1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one has a molecular weight of 247.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorocyclohexa-1,3-dien-1-yl)-2-oxoethyl]-3-methylpyridin-2-one is sourced from PubChem (CID 163611191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).