5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one

C10H9BrFNO — CID 165080594

IUPAC5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one
SMILESC=CC(=O)CCc1ncc(Br)cc1F
InChIInChI=1S/C10H9BrFNO/c1-2-8(14)3-4-10-9(12)5-7(11)6-13-10/h2,5-6H,1,3-4H2
InChIKeyNYUKHNGNAVMWTJ-UHFFFAOYSA-N
MW258.09 g/mol
LogP2.67
Rot. Bonds4

About 5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one

5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one (PubChem CID 165080594) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one.

Molecular Properties

Compound Name5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one
PubChem CID165080594
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one
SMILESC=CC(=O)CCc1ncc(Br)cc1F
InChIInChI=1S/C10H9BrFNO/c1-2-8(14)3-4-10-9(12)5-7(11)6-13-10/h2,5-6H,1,3-4H2
InChIKeyNYUKHNGNAVMWTJ-UHFFFAOYSA-N
XLogP2.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 52.67
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 5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one?
The IUPAC name of 5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one (CID 165080594) is 5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one.
What is the SMILES notation for 5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one?
The canonical SMILES for 5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one is C=CC(=O)CCc1ncc(Br)cc1F.
What is the InChIKey of 5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one?
The InChIKey is NYUKHNGNAVMWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO/c1-2-8(14)3-4-10-9(12)5-7(11)6-13-10/h2,5-6H,1,3-4H2.
What are the key properties of 5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one?
5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one has a molecular weight of 258.09 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one is sourced from PubChem (CID 165080594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).