4-(5-chloro-3-pyridinyl)but-3-en-2-one

C9H8ClNO — CID 91394543

IUPAC4-(5-chloro-3-pyridinyl)but-3-en-2-one
SMILESCC(=O)C=Cc1cncc(Cl)c1
InChIInChI=1S/C9H8ClNO/c1-7(12)2-3-8-4-9(10)6-11-5-8/h2-6H,1H3
InChIKeyGZSFAUMXZFYWMV-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.34
Rot. Bonds2

About 4-(5-chloro-3-pyridinyl)but-3-en-2-one

4-(5-chloro-3-pyridinyl)but-3-en-2-one (PubChem CID 91394543) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(5-chloro-3-pyridinyl)but-3-en-2-one
PubChem CID91394543
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name4-(5-chloro-3-pyridinyl)but-3-en-2-one
SMILESCC(=O)C=Cc1cncc(Cl)c1
InChIInChI=1S/C9H8ClNO/c1-7(12)2-3-8-4-9(10)6-11-5-8/h2-6H,1H3
InChIKeyGZSFAUMXZFYWMV-UHFFFAOYSA-N
XLogP2.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)but-3-en-2-one?
The IUPAC name of 4-(5-chloro-3-pyridinyl)but-3-en-2-one (CID 91394543) is 4-(5-chloro-3-pyridinyl)but-3-en-2-one.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)but-3-en-2-one?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)but-3-en-2-one is CC(=O)C=Cc1cncc(Cl)c1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)but-3-en-2-one?
The InChIKey is GZSFAUMXZFYWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-7(12)2-3-8-4-9(10)6-11-5-8/h2-6H,1H3.
What are the key properties of 4-(5-chloro-3-pyridinyl)but-3-en-2-one?
4-(5-chloro-3-pyridinyl)but-3-en-2-one has a molecular weight of 181.62 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)but-3-en-2-one is sourced from PubChem (CID 91394543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).