1-(5-bromo-2-pyridinyl)pent-4-en-2-one

C10H10BrNO — CID 116659555

IUPAC1-(5-bromo-2-pyridinyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C10H10BrNO/c1-2-3-10(13)6-9-5-4-8(11)7-12-9/h2,4-5,7H,1,3,6H2
InChIKeyFVIVLDOFZBMDQS-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.53
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)pent-4-en-2-one

1-(5-bromo-2-pyridinyl)pent-4-en-2-one (PubChem CID 116659555) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)pent-4-en-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)pent-4-en-2-one
PubChem CID116659555
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name1-(5-bromo-2-pyridinyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C10H10BrNO/c1-2-3-10(13)6-9-5-4-8(11)7-12-9/h2,4-5,7H,1,3,6H2
InChIKeyFVIVLDOFZBMDQS-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-pyridinyl)-4,4,4-trifluorobutan-2-one
CID 104798738
1-(5-bromo-2-pyridinyl)-3-methylsulfonylpropan-2-one
CID 115800953
1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
5-(5-bromo-2-pyridinyl)pent-1-en-3-one
CID 161265970
1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
CID 104798819
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
1-(5-bromo-2-pyridinyl)-5-methoxypentan-2-one
CID 104798952
1-(5-bromo-2-pyridinyl)-3-thiophen-3-ylpropan-2-one
CID 105128801
1-(5-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 115800898
1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one
CID 103458923
1-(5-bromo-2-pyridinyl)-5-methoxy-4-methylpentan-2-one
CID 105128793
1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
CID 115801075

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)pent-4-en-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)pent-4-en-2-one (CID 116659555) is 1-(5-bromo-2-pyridinyl)pent-4-en-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)pent-4-en-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)pent-4-en-2-one is C=CCC(=O)Cc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)pent-4-en-2-one?
The InChIKey is FVIVLDOFZBMDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-2-3-10(13)6-9-5-4-8(11)7-12-9/h2,4-5,7H,1,3,6H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)pent-4-en-2-one?
1-(5-bromo-2-pyridinyl)pent-4-en-2-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 1-(5-bromo-2-pyridinyl)pent-4-en-2-one is sourced from PubChem (CID 116659555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).