3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one

C9H13BrN2O2 — CID 103961944

IUPAC3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one
SMILESNc1cn(CCCCO)cc(Br)c1=O
InChIInChI=1S/C9H13BrN2O2/c10-7-5-12(3-1-2-4-13)6-8(11)9(7)14/h5-6,13H,1-4,11H2
InChIKeyAAGONFINBHTDNR-UHFFFAOYSA-N
MW261.12 g/mol
LogP0.97
Rot. Bonds4

About 3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one

3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one (PubChem CID 103961944) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one.

Molecular Properties

Compound Name3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one
PubChem CID103961944
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one
SMILESNc1cn(CCCCO)cc(Br)c1=O
InChIInChI=1S/C9H13BrN2O2/c10-7-5-12(3-1-2-4-13)6-8(11)9(7)14/h5-6,13H,1-4,11H2
InChIKeyAAGONFINBHTDNR-UHFFFAOYSA-N
XLogP0.97
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one?
The IUPAC name of 3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one (CID 103961944) is 3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one.
What is the SMILES notation for 3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one?
The canonical SMILES for 3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one is Nc1cn(CCCCO)cc(Br)c1=O.
What is the InChIKey of 3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one?
The InChIKey is AAGONFINBHTDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c10-7-5-12(3-1-2-4-13)6-8(11)9(7)14/h5-6,13H,1-4,11H2.
What are the key properties of 3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one?
3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one has a molecular weight of 261.12 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-1-(4-hydroxybutyl)pyridin-4-one is sourced from PubChem (CID 103961944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).