6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one

C8H7BrClNO — CID 131236057

IUPAC6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one
SMILESO=c1cccc(Br)n1C/C=C/Cl
InChIInChI=1S/C8H7BrClNO/c9-7-3-1-4-8(12)11(7)6-2-5-10/h1-5H,6H2/b5-2+
InChIKeyNPPKIQWDISVCES-GORDUTHDSA-N
MW248.51 g/mol
LogP2.36
Rot. Bonds2

About 6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one

6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one (PubChem CID 131236057) has the molecular formula C8H7BrClNO and a molecular weight of 248.51 g/mol. Its IUPAC name is 6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one.

Molecular Properties

Compound Name6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one
PubChem CID131236057
Molecular FormulaC8H7BrClNO
Molecular Weight248.51 g/mol
Exact Mass246.94
IUPAC Name6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one
SMILESO=c1cccc(Br)n1C/C=C/Cl
InChIInChI=1S/C8H7BrClNO/c9-7-3-1-4-8(12)11(7)6-2-5-10/h1-5H,6H2/b5-2+
InChIKeyNPPKIQWDISVCES-GORDUTHDSA-N
XLogP2.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one?
The IUPAC name of 6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one (CID 131236057) is 6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one.
What is the SMILES notation for 6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one?
The canonical SMILES for 6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one is O=c1cccc(Br)n1C/C=C/Cl.
What is the InChIKey of 6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one?
The InChIKey is NPPKIQWDISVCES-GORDUTHDSA-N. The full InChI is InChI=1S/C8H7BrClNO/c9-7-3-1-4-8(12)11(7)6-2-5-10/h1-5H,6H2/b5-2+.
What are the key properties of 6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one?
6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one has a molecular weight of 248.51 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(E)-3-chloroprop-2-enyl]pyridin-2-one is sourced from PubChem (CID 131236057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).