methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate

C11H13NO3 — CID 13382563

IUPACmethyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
SMILESC=CCC1C(C=O)=CC=CN1C(=O)OC
InChIInChI=1S/C11H13NO3/c1-3-5-10-9(8-13)6-4-7-12(10)11(14)15-2/h3-4,6-8,10H,1,5H2,2H3
InChIKeyFDQUWODGAPXTIC-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.65
Rot. Bonds3

About methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate

methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate (PubChem CID 13382563) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
PubChem CID13382563
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
SMILESC=CCC1C(C=O)=CC=CN1C(=O)OC
InChIInChI=1S/C11H13NO3/c1-3-5-10-9(8-13)6-4-7-12(10)11(14)15-2/h3-4,6-8,10H,1,5H2,2H3
InChIKeyFDQUWODGAPXTIC-UHFFFAOYSA-N
XLogP1.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382564
methyl 3-formyl-2-(1-hexynyl)-1(2H)-pyridinecarboxylate
CID 14066630
methyl 2-(2-ethoxy-2-oxoethyl)-3-formyl-2H-pyridine-1-carboxylate
CID 14918500

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate (CID 13382563) is methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate is C=CCC1C(C=O)=CC=CN1C(=O)OC.
What is the InChIKey of methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The InChIKey is FDQUWODGAPXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-5-10-9(8-13)6-4-7-12(10)11(14)15-2/h3-4,6-8,10H,1,5H2,2H3.
What are the key properties of methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate?
methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 13382563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).