3-methylbut-2-enyl pyridine-4-carboxylate

C11H13NO2 — CID 11424080

IUPAC3-methylbut-2-enyl pyridine-4-carboxylate
SMILESCC(C)=CCOC(=O)c1ccncc1
InChIInChI=1S/C11H13NO2/c1-9(2)5-8-14-11(13)10-3-6-12-7-4-10/h3-7H,8H2,1-2H3
InChIKeyCLFQHTHNZJOGTO-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.20
Rot. Bonds3

About 3-methylbut-2-enyl pyridine-4-carboxylate

3-methylbut-2-enyl pyridine-4-carboxylate (PubChem CID 11424080) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-methylbut-2-enyl pyridine-4-carboxylate.

Molecular Properties

Compound Name3-methylbut-2-enyl pyridine-4-carboxylate
PubChem CID11424080
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-methylbut-2-enyl pyridine-4-carboxylate
SMILESCC(C)=CCOC(=O)c1ccncc1
InChIInChI=1S/C11H13NO2/c1-9(2)5-8-14-11(13)10-3-6-12-7-4-10/h3-7H,8H2,1-2H3
InChIKeyCLFQHTHNZJOGTO-UHFFFAOYSA-N
XLogP2.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl pyridine-4-carboxylate?
The IUPAC name of 3-methylbut-2-enyl pyridine-4-carboxylate (CID 11424080) is 3-methylbut-2-enyl pyridine-4-carboxylate.
What is the SMILES notation for 3-methylbut-2-enyl pyridine-4-carboxylate?
The canonical SMILES for 3-methylbut-2-enyl pyridine-4-carboxylate is CC(C)=CCOC(=O)c1ccncc1.
What is the InChIKey of 3-methylbut-2-enyl pyridine-4-carboxylate?
The InChIKey is CLFQHTHNZJOGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-9(2)5-8-14-11(13)10-3-6-12-7-4-10/h3-7H,8H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl pyridine-4-carboxylate?
3-methylbut-2-enyl pyridine-4-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl pyridine-4-carboxylate is sourced from PubChem (CID 11424080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).