1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one

C12H16BrNO — CID 65007887

IUPAC1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one
SMILESCc1cccn(CC2(CBr)CCC2)c1=O
InChIInChI=1S/C12H16BrNO/c1-10-4-2-7-14(11(10)15)9-12(8-13)5-3-6-12/h2,4,7H,3,5-6,8-9H2,1H3
InChIKeyPJTZGADYHJNZIQ-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.72
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one

1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one (PubChem CID 65007887) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one
PubChem CID65007887
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one
SMILESCc1cccn(CC2(CBr)CCC2)c1=O
InChIInChI=1S/C12H16BrNO/c1-10-4-2-7-14(11(10)15)9-12(8-13)5-3-6-12/h2,4,7H,3,5-6,8-9H2,1H3
InChIKeyPJTZGADYHJNZIQ-UHFFFAOYSA-N
XLogP2.72
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-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 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one (CID 65007887) is 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one is Cc1cccn(CC2(CBr)CCC2)c1=O.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one?
The InChIKey is PJTZGADYHJNZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-10-4-2-7-14(11(10)15)9-12(8-13)5-3-6-12/h2,4,7H,3,5-6,8-9H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one?
1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one has a molecular weight of 270.17 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methyl]-3-methylpyridin-2-one is sourced from PubChem (CID 65007887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).