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

C10H10BrNO — CID 161265970

IUPAC5-(5-bromo-2-pyridinyl)pent-1-en-3-one
SMILESC=CC(=O)CCc1ccc(Br)cn1
InChIInChI=1S/C10H10BrNO/c1-2-10(13)6-5-9-4-3-8(11)7-12-9/h2-4,7H,1,5-6H2
InChIKeyLFHUTHCIXJNGQH-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.53
Rot. Bonds4

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

5-(5-bromo-2-pyridinyl)pent-1-en-3-one (PubChem CID 161265970) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 5-(5-bromo-2-pyridinyl)pent-1-en-3-one.

Molecular Properties

Compound Name5-(5-bromo-2-pyridinyl)pent-1-en-3-one
PubChem CID161265970
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name5-(5-bromo-2-pyridinyl)pent-1-en-3-one
SMILESC=CC(=O)CCc1ccc(Br)cn1
InChIInChI=1S/C10H10BrNO/c1-2-10(13)6-5-9-4-3-8(11)7-12-9/h2-4,7H,1,5-6H2
InChIKeyLFHUTHCIXJNGQH-UHFFFAOYSA-N
XLogP2.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.53
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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Related Compounds

4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
6-bromo-1-(5-bromo-2-pyridinyl)hexan-3-one
CID 106798829
1-(5-bromo-2-pyridinyl)pent-4-en-2-one
CID 116659555
5-(5-bromo-3-fluoro-2-pyridinyl)pent-1-en-3-one
CID 165080594
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
3-(5-bromo-2-pyridinyl)-2-hydroxypropanal
CID 104802202
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one
CID 103458923
5-bromo-2-[2-(fluoromethylsulfonyl)ethyl]pyridine
CID 161296269
5-bromo-2-(3-phenylpropyl)pyridine
CID 22127052
1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
CID 115800953
(5-bromo-2-pyridinyl)methylphosphonic acid
CID 53363175

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-pyridinyl)pent-1-en-3-one?
The IUPAC name of 5-(5-bromo-2-pyridinyl)pent-1-en-3-one (CID 161265970) is 5-(5-bromo-2-pyridinyl)pent-1-en-3-one.
What is the SMILES notation for 5-(5-bromo-2-pyridinyl)pent-1-en-3-one?
The canonical SMILES for 5-(5-bromo-2-pyridinyl)pent-1-en-3-one is C=CC(=O)CCc1ccc(Br)cn1.
What is the InChIKey of 5-(5-bromo-2-pyridinyl)pent-1-en-3-one?
The InChIKey is LFHUTHCIXJNGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-2-10(13)6-5-9-4-3-8(11)7-12-9/h2-4,7H,1,5-6H2.
What are the key properties of 5-(5-bromo-2-pyridinyl)pent-1-en-3-one?
5-(5-bromo-2-pyridinyl)pent-1-en-3-one has a molecular weight of 240.10 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-pyridinyl)pent-1-en-3-one is sourced from PubChem (CID 161265970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).