6-chloro-5-ethenylpyridine-3-carbaldehyde

C8H6ClNO — CID 89205442

IUPAC6-chloro-5-ethenylpyridine-3-carbaldehyde
SMILESC=Cc1cc(C=O)cnc1Cl
InChIInChI=1S/C8H6ClNO/c1-2-7-3-6(5-11)4-10-8(7)9/h2-5H,1H2
InChIKeyBSOPQXGWMHUSCN-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.19
Rot. Bonds2

About 6-chloro-5-ethenylpyridine-3-carbaldehyde

6-chloro-5-ethenylpyridine-3-carbaldehyde (PubChem CID 89205442) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 6-chloro-5-ethenylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-chloro-5-ethenylpyridine-3-carbaldehyde
PubChem CID89205442
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name6-chloro-5-ethenylpyridine-3-carbaldehyde
SMILESC=Cc1cc(C=O)cnc1Cl
InChIInChI=1S/C8H6ClNO/c1-2-7-3-6(5-11)4-10-8(7)9/h2-5H,1H2
InChIKeyBSOPQXGWMHUSCN-UHFFFAOYSA-N
XLogP2.19
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-5-ethenylpyridine-3-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethenylpyridine-3-carbaldehyde?
The IUPAC name of 6-chloro-5-ethenylpyridine-3-carbaldehyde (CID 89205442) is 6-chloro-5-ethenylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-chloro-5-ethenylpyridine-3-carbaldehyde?
The canonical SMILES for 6-chloro-5-ethenylpyridine-3-carbaldehyde is C=Cc1cc(C=O)cnc1Cl.
What is the InChIKey of 6-chloro-5-ethenylpyridine-3-carbaldehyde?
The InChIKey is BSOPQXGWMHUSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c1-2-7-3-6(5-11)4-10-8(7)9/h2-5H,1H2.
What are the key properties of 6-chloro-5-ethenylpyridine-3-carbaldehyde?
6-chloro-5-ethenylpyridine-3-carbaldehyde has a molecular weight of 167.59 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-ethenylpyridine-3-carbaldehyde is sourced from PubChem (CID 89205442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).