1-(5-bromo-3-pyridinyl)but-3-en-1-one

C9H8BrNO — CID 11481529

IUPAC1-(5-bromo-3-pyridinyl)but-3-en-1-one
SMILESC=CCC(=O)c1cncc(Br)c1
InChIInChI=1S/C9H8BrNO/c1-2-3-9(12)7-4-8(10)6-11-5-7/h2,4-6H,1,3H2
InChIKeyRPGLWNMYWHXKJE-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.60
Rot. Bonds3

About 1-(5-bromo-3-pyridinyl)but-3-en-1-one

1-(5-bromo-3-pyridinyl)but-3-en-1-one (PubChem CID 11481529) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)but-3-en-1-one
PubChem CID11481529
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name1-(5-bromo-3-pyridinyl)but-3-en-1-one
SMILESC=CCC(=O)c1cncc(Br)c1
InChIInChI=1S/C9H8BrNO/c1-2-3-9(12)7-4-8(10)6-11-5-7/h2,4-6H,1,3H2
InChIKeyRPGLWNMYWHXKJE-UHFFFAOYSA-N
XLogP2.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)but-3-en-1-one?
The IUPAC name of 1-(5-bromo-3-pyridinyl)but-3-en-1-one (CID 11481529) is 1-(5-bromo-3-pyridinyl)but-3-en-1-one.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)but-3-en-1-one?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)but-3-en-1-one is C=CCC(=O)c1cncc(Br)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)but-3-en-1-one?
The InChIKey is RPGLWNMYWHXKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-2-3-9(12)7-4-8(10)6-11-5-7/h2,4-6H,1,3H2.
What are the key properties of 1-(5-bromo-3-pyridinyl)but-3-en-1-one?
1-(5-bromo-3-pyridinyl)but-3-en-1-one has a molecular weight of 226.07 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)but-3-en-1-one is sourced from PubChem (CID 11481529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).