pent-4-enoyl pyridine-3-carboxylate

C11H11NO3 — CID 175164052

IUPACpent-4-enoyl pyridine-3-carboxylate
SMILESC=CCCC(=O)OC(=O)c1cccnc1
InChIInChI=1S/C11H11NO3/c1-2-3-6-10(13)15-11(14)9-5-4-7-12-8-9/h2,4-5,7-8H,1,3,6H2
InChIKeyXTCAIYVOQNBUIP-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.73
Rot. Bonds4

About pent-4-enoyl pyridine-3-carboxylate

pent-4-enoyl pyridine-3-carboxylate (PubChem CID 175164052) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is pent-4-enoyl pyridine-3-carboxylate.

Molecular Properties

Compound Namepent-4-enoyl pyridine-3-carboxylate
PubChem CID175164052
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namepent-4-enoyl pyridine-3-carboxylate
SMILESC=CCCC(=O)OC(=O)c1cccnc1
InChIInChI=1S/C11H11NO3/c1-2-3-6-10(13)15-11(14)9-5-4-7-12-8-9/h2,4-5,7-8H,1,3,6H2
InChIKeyXTCAIYVOQNBUIP-UHFFFAOYSA-N
XLogP1.73
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

hex-5-enoyl pyridine-3-carboxylate
CID 175156947
dodecanoyl pyridine-3-carboxylate
CID 23450156
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
pyridine-3-carbonyl pyrimidine-5-carboxylate
CID 144515193
hydroxycarbamoyl pyridine-3-carboxylate
CID 91185669
2-oxoethyl pyridine-3-carboxylate
CID 54542225
2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioic acid
CID 57477005
(111C)methyl pyridine-3-carboxylate
CID 11309537
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
dipotassium;2-hydroperoxy-2-[2-oxo-2-(pyridine-3-carbonyloxy)ethyl]butanedioate
CID 87838126
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900

Frequently Asked Questions

What is the IUPAC name of pent-4-enoyl pyridine-3-carboxylate?
The IUPAC name of pent-4-enoyl pyridine-3-carboxylate (CID 175164052) is pent-4-enoyl pyridine-3-carboxylate.
What is the SMILES notation for pent-4-enoyl pyridine-3-carboxylate?
The canonical SMILES for pent-4-enoyl pyridine-3-carboxylate is C=CCCC(=O)OC(=O)c1cccnc1.
What is the InChIKey of pent-4-enoyl pyridine-3-carboxylate?
The InChIKey is XTCAIYVOQNBUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-3-6-10(13)15-11(14)9-5-4-7-12-8-9/h2,4-5,7-8H,1,3,6H2.
What are the key properties of pent-4-enoyl pyridine-3-carboxylate?
pent-4-enoyl pyridine-3-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enoyl pyridine-3-carboxylate is sourced from PubChem (CID 175164052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).