3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one

C14H22BrNO — CID 82523700

IUPAC3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one
SMILESCCCCn1c(C(C)(C)C)ccc(CBr)c1=O
InChIInChI=1S/C14H22BrNO/c1-5-6-9-16-12(14(2,3)4)8-7-11(10-15)13(16)17/h7-8H,5-6,9-10H2,1-4H3
InChIKeyUPOSIGAIKATXQK-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.84
Rot. Bonds4

About 3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one

3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one (PubChem CID 82523700) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one.

Molecular Properties

Compound Name3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one
PubChem CID82523700
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one
SMILESCCCCn1c(C(C)(C)C)ccc(CBr)c1=O
InChIInChI=1S/C14H22BrNO/c1-5-6-9-16-12(14(2,3)4)8-7-11(10-15)13(16)17/h7-8H,5-6,9-10H2,1-4H3
InChIKeyUPOSIGAIKATXQK-UHFFFAOYSA-N
XLogP3.84
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one?
The IUPAC name of 3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one (CID 82523700) is 3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one.
What is the SMILES notation for 3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one?
The canonical SMILES for 3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one is CCCCn1c(C(C)(C)C)ccc(CBr)c1=O.
What is the InChIKey of 3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one?
The InChIKey is UPOSIGAIKATXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-5-6-9-16-12(14(2,3)4)8-7-11(10-15)13(16)17/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of 3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one?
3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one has a molecular weight of 300.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-butyl-6-tert-butylpyridin-2-one is sourced from PubChem (CID 82523700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).