1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one

C17H20BrNO2 — CID 14749939

IUPAC1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one
SMILESCCCCOc1cn(Cc2ccccc2)c(CBr)cc1=O
InChIInChI=1S/C17H20BrNO2/c1-2-3-9-21-17-13-19(15(11-18)10-16(17)20)12-14-7-5-4-6-8-14/h4-8,10,13H,2-3,9,11-12H2,1H3
InChIKeyQYDWXROGOTYCRQ-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.97
Rot. Bonds7

About 1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one

1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one (PubChem CID 14749939) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one
PubChem CID14749939
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one
SMILESCCCCOc1cn(Cc2ccccc2)c(CBr)cc1=O
InChIInChI=1S/C17H20BrNO2/c1-2-3-9-21-17-13-19(15(11-18)10-16(17)20)12-14-7-5-4-6-8-14/h4-8,10,13H,2-3,9,11-12H2,1H3
InChIKeyQYDWXROGOTYCRQ-UHFFFAOYSA-N
XLogP3.97
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one?
The IUPAC name of 1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one (CID 14749939) is 1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one.
What is the SMILES notation for 1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one?
The canonical SMILES for 1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one is CCCCOc1cn(Cc2ccccc2)c(CBr)cc1=O.
What is the InChIKey of 1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one?
The InChIKey is QYDWXROGOTYCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-2-3-9-21-17-13-19(15(11-18)10-16(17)20)12-14-7-5-4-6-8-14/h4-8,10,13H,2-3,9,11-12H2,1H3.
What are the key properties of 1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one?
1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one has a molecular weight of 350.26 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(bromomethyl)-5-butoxypyridin-4-one is sourced from PubChem (CID 14749939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).