pent-1-en-3-yl 5-fluoropyridine-3-carboxylate

C11H12FNO2 — CID 86782372

IUPACpent-1-en-3-yl 5-fluoropyridine-3-carboxylate
SMILESC=CC(CC)OC(=O)c1cncc(F)c1
InChIInChI=1S/C11H12FNO2/c1-3-10(4-2)15-11(14)8-5-9(12)7-13-6-8/h3,5-7,10H,1,4H2,2H3
InChIKeySIKPDHGZTIFEIX-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.34
Rot. Bonds4

About pent-1-en-3-yl 5-fluoropyridine-3-carboxylate

pent-1-en-3-yl 5-fluoropyridine-3-carboxylate (PubChem CID 86782372) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is pent-1-en-3-yl 5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namepent-1-en-3-yl 5-fluoropyridine-3-carboxylate
PubChem CID86782372
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Namepent-1-en-3-yl 5-fluoropyridine-3-carboxylate
SMILESC=CC(CC)OC(=O)c1cncc(F)c1
InChIInChI=1S/C11H12FNO2/c1-3-10(4-2)15-11(14)8-5-9(12)7-13-6-8/h3,5-7,10H,1,4H2,2H3
InChIKeySIKPDHGZTIFEIX-UHFFFAOYSA-N
XLogP2.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-(5-fluoro-3-pyridinyl)butan-1-one
CID 114963530
[(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate
CID 6445616
3-ethyl-1-(5-fluoro-3-pyridinyl)pentan-1-one
CID 105125350
chloro 5-fluoropyridine-3-carboxylate
CID 174465391
N-butan-2-yl-5-fluoropyridine-3-carboxamide
CID 115694418
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 5-fluoropyridine-3-carboxylate
CID 155949460
(Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one
CID 103447512
2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone
CID 65136460
1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one
CID 105112516
2-[butan-2-yl-(5-fluoropyridine-3-carbonyl)amino]acetic acid
CID 115755678
ethyl 2-[(5-fluoropyridine-3-carbonyl)amino]propanoate
CID 115694602
1-(5-fluoro-3-pyridinyl)-3-methylbut-2-en-1-one
CID 105112750

Frequently Asked Questions

What is the IUPAC name of pent-1-en-3-yl 5-fluoropyridine-3-carboxylate?
The IUPAC name of pent-1-en-3-yl 5-fluoropyridine-3-carboxylate (CID 86782372) is pent-1-en-3-yl 5-fluoropyridine-3-carboxylate.
What is the SMILES notation for pent-1-en-3-yl 5-fluoropyridine-3-carboxylate?
The canonical SMILES for pent-1-en-3-yl 5-fluoropyridine-3-carboxylate is C=CC(CC)OC(=O)c1cncc(F)c1.
What is the InChIKey of pent-1-en-3-yl 5-fluoropyridine-3-carboxylate?
The InChIKey is SIKPDHGZTIFEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-3-10(4-2)15-11(14)8-5-9(12)7-13-6-8/h3,5-7,10H,1,4H2,2H3.
What are the key properties of pent-1-en-3-yl 5-fluoropyridine-3-carboxylate?
pent-1-en-3-yl 5-fluoropyridine-3-carboxylate has a molecular weight of 209.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-en-3-yl 5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 86782372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).