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

C9H12BrNO — CID 43165107

IUPAC1-(4-bromobutyl)pyridin-2-one
SMILESO=c1ccccn1CCCCBr
InChIInChI=1S/C9H12BrNO/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1,3,5,7H,2,4,6,8H2
InChIKeyIUXBJRTVFYXOCC-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.02
Rot. Bonds4

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

1-(4-bromobutyl)pyridin-2-one (PubChem CID 43165107) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 1-(4-bromobutyl)pyridin-2-one.

Molecular Properties

Compound Name1-(4-bromobutyl)pyridin-2-one
PubChem CID43165107
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name1-(4-bromobutyl)pyridin-2-one
SMILESO=c1ccccn1CCCCBr
InChIInChI=1S/C9H12BrNO/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1,3,5,7H,2,4,6,8H2
InChIKeyIUXBJRTVFYXOCC-UHFFFAOYSA-N
XLogP2.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-bromobutyl)pyridin-2-one?
The IUPAC name of 1-(4-bromobutyl)pyridin-2-one (CID 43165107) is 1-(4-bromobutyl)pyridin-2-one.
What is the SMILES notation for 1-(4-bromobutyl)pyridin-2-one?
The canonical SMILES for 1-(4-bromobutyl)pyridin-2-one is O=c1ccccn1CCCCBr.
What is the InChIKey of 1-(4-bromobutyl)pyridin-2-one?
The InChIKey is IUXBJRTVFYXOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1,3,5,7H,2,4,6,8H2.
What are the key properties of 1-(4-bromobutyl)pyridin-2-one?
1-(4-bromobutyl)pyridin-2-one has a molecular weight of 230.10 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)pyridin-2-one is sourced from PubChem (CID 43165107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).