4-(2,6-dichloro-3-pyridinyl)but-3-enal

C9H7Cl2NO — CID 170481597

IUPAC4-(2,6-dichloro-3-pyridinyl)but-3-enal
SMILESO=CCC=Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C9H7Cl2NO/c10-8-5-4-7(9(11)12-8)3-1-2-6-13/h1,3-6H,2H2
InChIKeyWWJKIDBXEMGVQH-UHFFFAOYSA-N
MW216.07 g/mol
LogP2.99
Rot. Bonds3

About 4-(2,6-dichloro-3-pyridinyl)but-3-enal

4-(2,6-dichloro-3-pyridinyl)but-3-enal (PubChem CID 170481597) has the molecular formula C9H7Cl2NO and a molecular weight of 216.07 g/mol. Its IUPAC name is 4-(2,6-dichloro-3-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(2,6-dichloro-3-pyridinyl)but-3-enal
PubChem CID170481597
Molecular FormulaC9H7Cl2NO
Molecular Weight216.07 g/mol
Exact Mass214.99
IUPAC Name4-(2,6-dichloro-3-pyridinyl)but-3-enal
SMILESO=CCC=Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C9H7Cl2NO/c10-8-5-4-7(9(11)12-8)3-1-2-6-13/h1,3-6H,2H2
InChIKeyWWJKIDBXEMGVQH-UHFFFAOYSA-N
XLogP2.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 52.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-3-pyridinyl)but-3-enal?
The IUPAC name of 4-(2,6-dichloro-3-pyridinyl)but-3-enal (CID 170481597) is 4-(2,6-dichloro-3-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(2,6-dichloro-3-pyridinyl)but-3-enal?
The canonical SMILES for 4-(2,6-dichloro-3-pyridinyl)but-3-enal is O=CCC=Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 4-(2,6-dichloro-3-pyridinyl)but-3-enal?
The InChIKey is WWJKIDBXEMGVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO/c10-8-5-4-7(9(11)12-8)3-1-2-6-13/h1,3-6H,2H2.
What are the key properties of 4-(2,6-dichloro-3-pyridinyl)but-3-enal?
4-(2,6-dichloro-3-pyridinyl)but-3-enal has a molecular weight of 216.07 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-3-pyridinyl)but-3-enal is sourced from PubChem (CID 170481597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).