4-(3-hydroxy-2-pyridinyl)but-3-en-2-one

C9H9NO2 — CID 69105394

IUPAC4-(3-hydroxy-2-pyridinyl)but-3-en-2-one
SMILESCC(=O)C=Cc1ncccc1O
InChIInChI=1S/C9H9NO2/c1-7(11)4-5-8-9(12)3-2-6-10-8/h2-6,12H,1H3
InChIKeyRKRVCIRTPLEFLB-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.39
Rot. Bonds2

About 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one

4-(3-hydroxy-2-pyridinyl)but-3-en-2-one (PubChem CID 69105394) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-2-pyridinyl)but-3-en-2-one
PubChem CID69105394
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4-(3-hydroxy-2-pyridinyl)but-3-en-2-one
SMILESCC(=O)C=Cc1ncccc1O
InChIInChI=1S/C9H9NO2/c1-7(11)4-5-8-9(12)3-2-6-10-8/h2-6,12H,1H3
InChIKeyRKRVCIRTPLEFLB-UHFFFAOYSA-N
XLogP1.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3-hydroxy-2-pyridinyl)prop-2-enyl]acetamide
CID 169464929
2-(3-hydroxyprop-1-enyl)pyridin-3-ol
CID 169452896
ethyl 4-(3-hydroxy-2-pyridinyl)but-3-enoate
CID 170795623
2-(3-aminoprop-1-enyl)pyridin-3-ol
CID 169463141
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
2-(methyliminomethyl)pyridin-3-ol
CID 136948272
2-[(3-hydroxy-2-pyridinyl)methylidene]propanedioic acid
CID 901891
(E)-3-(3-methyl-2-pyridinyl)prop-2-enamide
CID 55267603
(E)-3-(3-fluoro-2-pyridinyl)prop-2-enoic acid
CID 131350748
(E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one
CID 112618552
2-[(E)-2-(3,5-dichlorophenyl)ethenyl]pyridin-3-ol
CID 18763136
2-[2-(2-chlorophenyl)ethenyl]pyridin-3-ol
CID 54048718

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one?
The IUPAC name of 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one (CID 69105394) is 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one.
What is the SMILES notation for 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one?
The canonical SMILES for 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one is CC(=O)C=Cc1ncccc1O.
What is the InChIKey of 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one?
The InChIKey is RKRVCIRTPLEFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7(11)4-5-8-9(12)3-2-6-10-8/h2-6,12H,1H3.
What are the key properties of 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one?
4-(3-hydroxy-2-pyridinyl)but-3-en-2-one has a molecular weight of 163.18 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-pyridinyl)but-3-en-2-one is sourced from PubChem (CID 69105394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).