1-(4-bromobutyl)-4-hydroxypyridin-2-one

C9H12BrNO2 — CID 57016767

IUPAC1-(4-bromobutyl)-4-hydroxypyridin-2-one
SMILESO=c1cc(O)ccn1CCCCBr
InChIInChI=1S/C9H12BrNO2/c10-4-1-2-5-11-6-3-8(12)7-9(11)13/h3,6-7,12H,1-2,4-5H2
InChIKeyBKNQYKLHIJWTHR-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.73
Rot. Bonds4

About 1-(4-bromobutyl)-4-hydroxypyridin-2-one

1-(4-bromobutyl)-4-hydroxypyridin-2-one (PubChem CID 57016767) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4-hydroxypyridin-2-one.

Molecular Properties

Compound Name1-(4-bromobutyl)-4-hydroxypyridin-2-one
PubChem CID57016767
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name1-(4-bromobutyl)-4-hydroxypyridin-2-one
SMILESO=c1cc(O)ccn1CCCCBr
InChIInChI=1S/C9H12BrNO2/c10-4-1-2-5-11-6-3-8(12)7-9(11)13/h3,6-7,12H,1-2,4-5H2
InChIKeyBKNQYKLHIJWTHR-UHFFFAOYSA-N
XLogP1.73
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.73
H-Bond Donors ≤ 51
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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Related Compounds

1-(4-Bromobutyl)-1,2-dihydropyridin-2-one
CID 43165107
1-butyl-4-hydroxy-1H-pyridine-2-one
CID 59497076
1-(Cyclopropylmethyl)-4-hydroxypyridin-2(1H)-one
CID 59497098
4-hydroxy-1-(3-methylbutyl)-1H-pyridin-2-one
CID 66885665
4-Hydroxy-1-propylpyridin-2-one
CID 70310916
4-Hydroxy-1-pentylpyridin-2-one
CID 141329258
1-(4-Bromobutyl)-4-methoxypyridin-2-one
CID 171061445
4-Hydroxy-1-(2-methylpropyl)pyridin-2-one
CID 105433433

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4-hydroxypyridin-2-one?
The IUPAC name of 1-(4-bromobutyl)-4-hydroxypyridin-2-one (CID 57016767) is 1-(4-bromobutyl)-4-hydroxypyridin-2-one.
What is the SMILES notation for 1-(4-bromobutyl)-4-hydroxypyridin-2-one?
The canonical SMILES for 1-(4-bromobutyl)-4-hydroxypyridin-2-one is O=c1cc(O)ccn1CCCCBr.
What is the InChIKey of 1-(4-bromobutyl)-4-hydroxypyridin-2-one?
The InChIKey is BKNQYKLHIJWTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c10-4-1-2-5-11-6-3-8(12)7-9(11)13/h3,6-7,12H,1-2,4-5H2.
What are the key properties of 1-(4-bromobutyl)-4-hydroxypyridin-2-one?
1-(4-bromobutyl)-4-hydroxypyridin-2-one has a molecular weight of 246.10 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4-hydroxypyridin-2-one is sourced from PubChem (CID 57016767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).