2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde

C13H14FNO2 — CID 169178227

IUPAC2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde
SMILESO=CCC1CC=C(c2ccc(F)c(=O)[nH]2)CC1
InChIInChI=1S/C13H14FNO2/c14-11-5-6-12(15-13(11)17)10-3-1-9(2-4-10)7-8-16/h3,5-6,8-9H,1-2,4,7H2,(H,15,17)
InChIKeyXNEITNBOIAOLLD-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.29
Rot. Bonds3

About 2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde

2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde (PubChem CID 169178227) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde
PubChem CID169178227
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde
SMILESO=CCC1CC=C(c2ccc(F)c(=O)[nH]2)CC1
InChIInChI=1S/C13H14FNO2/c14-11-5-6-12(15-13(11)17)10-3-1-9(2-4-10)7-8-16/h3,5-6,8-9H,1-2,4,7H2,(H,15,17)
InChIKeyXNEITNBOIAOLLD-UHFFFAOYSA-N
XLogP2.29
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde (CID 169178227) is 2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde is O=CCC1CC=C(c2ccc(F)c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is XNEITNBOIAOLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c14-11-5-6-12(15-13(11)17)10-3-1-9(2-4-10)7-8-16/h3,5-6,8-9H,1-2,4,7H2,(H,15,17).
What are the key properties of 2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde?
2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 235.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-6-oxo-1H-pyridin-2-yl)cyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 169178227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).