4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid

C11H13NO4 — CID 77413550

IUPAC4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.O=C(O)c1ccccn1
InChIInChI=1S/C6H5NO2.C5H8O2/c8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7/h1-4H,(H,8,9);3,6H,1-2H3
InChIKeyAOENDGAYMXPCQM-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.82
Rot. Bonds2

About 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid

4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid (PubChem CID 77413550) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid
PubChem CID77413550
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.O=C(O)c1ccccn1
InChIInChI=1S/C6H5NO2.C5H8O2/c8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7/h1-4H,(H,8,9);3,6H,1-2H3
InChIKeyAOENDGAYMXPCQM-UHFFFAOYSA-N
XLogP1.82
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid 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

gadolinium;pyridine-2-carboxylic acid
CID 175231422
CID 175246691
CID 175246691
hafnium;pyridine-2-carboxylic acid
CID 175130925
pyridine-2-carboxylic acid;tungsten
CID 88770661
CID 173156131
CID 173156131
europium;pyridine-2-carboxylic acid
CID 174808227
sodium;pyridine-2-carboxylic acid;hydroxide
CID 162223571
oxovanadium;bis(pyridine-2-carboxylic acid)
CID 73357763
2-methylprop-2-enoic acid;pyridine-2-carboxylic acid
CID 174790121
1-pyridin-2-ylethanone;dihydrochloride
CID 174550471
propan-2-one;1-pyridin-2-ylethanone
CID 158043833
molecular iodine;1-pyridin-2-ylethanone
CID 169427217

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid?
The IUPAC name of 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid (CID 77413550) is 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid?
The canonical SMILES for 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.O=C(O)c1ccccn1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid?
The InChIKey is AOENDGAYMXPCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C5H8O2/c8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7/h1-4H,(H,8,9);3,6H,1-2H3.
What are the key properties of 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid?
4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid is sourced from PubChem (CID 77413550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).