2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde

C10H9NO2 — CID 170481627

IUPAC2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde
SMILESO=CCC=Cc1ncccc1C=O
InChIInChI=1S/C10H9NO2/c12-7-2-1-5-10-9(8-13)4-3-6-11-10/h1,3-8H,2H2
InChIKeyJPGNHJLNSFESAS-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.50
Rot. Bonds4

About 2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde

2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde (PubChem CID 170481627) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde
PubChem CID170481627
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde
SMILESO=CCC=Cc1ncccc1C=O
InChIInChI=1S/C10H9NO2/c12-7-2-1-5-10-9(8-13)4-3-6-11-10/h1,3-8H,2H2
InChIKeyJPGNHJLNSFESAS-UHFFFAOYSA-N
XLogP1.50
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxybut-1-enyl)pyridine-3-carbaldehyde
CID 170476320
S-[3-(3-formyl-2-pyridinyl)prop-2-enyl] ethanethioate
CID 169456965
4-quinolin-8-ylbut-3-enal
CID 170482047
2-methanimidoylpyridine-3-carbaldehyde
CID 139520379
2-(2-hydroxy-2-pyridin-4-ylethenyl)pyridine-3-carbaldehyde
CID 141207164
4-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-3-enal
CID 170482014
3-formylpyridine-2-sulfonic acid
CID 87563681
quinoline-5-carbaldehyde;hydrochloride
CID 174461977
2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481716
2-fluoro-4-(4-oxobut-1-enyl)pyridine-3-carbaldehyde
CID 170482935
9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate
CID 170492007
(3-formyl-2-pyridinyl)boronic acid
CID 130822828

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde?
The IUPAC name of 2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde (CID 170481627) is 2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde?
The canonical SMILES for 2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde is O=CCC=Cc1ncccc1C=O.
What is the InChIKey of 2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde?
The InChIKey is JPGNHJLNSFESAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c12-7-2-1-5-10-9(8-13)4-3-6-11-10/h1,3-8H,2H2.
What are the key properties of 2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde?
2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde has a molecular weight of 175.19 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxobut-1-enyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 170481627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).