3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one

C15H16BrNO — CID 82520471

IUPAC3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one
SMILESCC(C)c1ccc(-c2ccc(CBr)c(=O)[nH]2)cc1
InChIInChI=1S/C15H16BrNO/c1-10(2)11-3-5-12(6-4-11)14-8-7-13(9-16)15(18)17-14/h3-8,10H,9H2,1-2H3,(H,17,18)
InChIKeyIYMDKKLSSDVFFV-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.06
Rot. Bonds3

About 3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one

3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one (PubChem CID 82520471) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one
PubChem CID82520471
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one
SMILESCC(C)c1ccc(-c2ccc(CBr)c(=O)[nH]2)cc1
InChIInChI=1S/C15H16BrNO/c1-10(2)11-3-5-12(6-4-11)14-8-7-13(9-16)15(18)17-14/h3-8,10H,9H2,1-2H3,(H,17,18)
InChIKeyIYMDKKLSSDVFFV-UHFFFAOYSA-N
XLogP4.06
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one?
The IUPAC name of 3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one (CID 82520471) is 3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one is CC(C)c1ccc(-c2ccc(CBr)c(=O)[nH]2)cc1.
What is the InChIKey of 3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one?
The InChIKey is IYMDKKLSSDVFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-10(2)11-3-5-12(6-4-11)14-8-7-13(9-16)15(18)17-14/h3-8,10H,9H2,1-2H3,(H,17,18).
What are the key properties of 3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one?
3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one has a molecular weight of 306.20 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 82520471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).