4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal

C9H8ClNO2 — CID 170482917

IUPAC4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal
SMILESO=CCC=Cc1ccc(O)c(Cl)n1
InChIInChI=1S/C9H8ClNO2/c10-9-8(13)5-4-7(11-9)3-1-2-6-12/h1,3-6,13H,2H2
InChIKeyVUOAAMWLDMTTLC-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.04
Rot. Bonds3

About 4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal

4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal (PubChem CID 170482917) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal
PubChem CID170482917
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal
SMILESO=CCC=Cc1ccc(O)c(Cl)n1
InChIInChI=1S/C9H8ClNO2/c10-9-8(13)5-4-7(11-9)3-1-2-6-12/h1,3-6,13H,2H2
InChIKeyVUOAAMWLDMTTLC-UHFFFAOYSA-N
XLogP2.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal?
The IUPAC name of 4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal (CID 170482917) is 4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal?
The canonical SMILES for 4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal is O=CCC=Cc1ccc(O)c(Cl)n1.
What is the InChIKey of 4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal?
The InChIKey is VUOAAMWLDMTTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-9-8(13)5-4-7(11-9)3-1-2-6-12/h1,3-6,13H,2H2.
What are the key properties of 4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal?
4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal has a molecular weight of 197.62 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-5-hydroxy-2-pyridinyl)but-3-enal is sourced from PubChem (CID 170482917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).