6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid

C12H13NO4 — CID 170796204

IUPAC6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)CC=Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H13NO4/c1-2-17-11(14)5-3-4-10-7-6-9(8-13-10)12(15)16/h3-4,6-8H,2,5H2,1H3,(H,15,16)
InChIKeyFJJRTEJQCANDTO-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.75
Rot. Bonds5

About 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid

6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid (PubChem CID 170796204) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
PubChem CID170796204
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)CC=Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H13NO4/c1-2-17-11(14)5-3-4-10-7-6-9(8-13-10)12(15)16/h3-4,6-8H,2,5H2,1H3,(H,15,16)
InChIKeyFJJRTEJQCANDTO-UHFFFAOYSA-N
XLogP1.75
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796539
methyl 4-(5-methyl-2-pyridinyl)but-3-enoate
CID 170500370
4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
CID 170796683
6-(3-cyanoprop-1-enyl)pyridine-3-carboxylic acid
CID 170799751
ethyl 4-(6-amino-2-pyridinyl)but-3-enoate
CID 170795572
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 170796559
ethyl 4-(2,5-dichloro-3-pyridinyl)but-3-enoate
CID 170795863
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
ethyl 4-(3-hydroxy-2-pyridinyl)but-3-enoate
CID 170795623
ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate
CID 170796783
ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate
CID 170796100

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid (CID 170796204) is 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid is CCOC(=O)CC=Cc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
The InChIKey is FJJRTEJQCANDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-17-11(14)5-3-4-10-7-6-9(8-13-10)12(15)16/h3-4,6-8H,2,5H2,1H3,(H,15,16).
What are the key properties of 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid?
6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 170796204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).