3-bromo-4-butoxy-1H-pyridin-2-one

C9H12BrNO2 — CID 90400683

IUPAC3-bromo-4-butoxy-1H-pyridin-2-one
SMILESCCCCOc1cc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrNO2/c1-2-3-6-13-7-4-5-11-9(12)8(7)10/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyASPCJQRNUCJBTO-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.32
Rot. Bonds4

About 3-bromo-4-butoxy-1H-pyridin-2-one

3-bromo-4-butoxy-1H-pyridin-2-one (PubChem CID 90400683) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 3-bromo-4-butoxy-1H-pyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-butoxy-1H-pyridin-2-one
PubChem CID90400683
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name3-bromo-4-butoxy-1H-pyridin-2-one
SMILESCCCCOc1cc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrNO2/c1-2-3-6-13-7-4-5-11-9(12)8(7)10/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyASPCJQRNUCJBTO-UHFFFAOYSA-N
XLogP2.32
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-butoxy-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-1H-pyridin-2-one?
The IUPAC name of 3-bromo-4-butoxy-1H-pyridin-2-one (CID 90400683) is 3-bromo-4-butoxy-1H-pyridin-2-one.
What is the SMILES notation for 3-bromo-4-butoxy-1H-pyridin-2-one?
The canonical SMILES for 3-bromo-4-butoxy-1H-pyridin-2-one is CCCCOc1cc[nH]c(=O)c1Br.
What is the InChIKey of 3-bromo-4-butoxy-1H-pyridin-2-one?
The InChIKey is ASPCJQRNUCJBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-2-3-6-13-7-4-5-11-9(12)8(7)10/h4-5H,2-3,6H2,1H3,(H,11,12).
What are the key properties of 3-bromo-4-butoxy-1H-pyridin-2-one?
3-bromo-4-butoxy-1H-pyridin-2-one has a molecular weight of 246.10 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-1H-pyridin-2-one is sourced from PubChem (CID 90400683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).