5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one

C16H18BrNO — CID 134247860

IUPAC5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(C)c(=O)n(C)c2)c(C)cc1CBr
InChIInChI=1S/C16H18BrNO/c1-10-7-15(11(2)5-13(10)8-17)14-6-12(3)16(19)18(4)9-14/h5-7,9H,8H2,1-4H3
InChIKeyDERSAFZNKSVWQW-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.87
Rot. Bonds2

About 5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one

5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 134247860) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one
PubChem CID134247860
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(C)c(=O)n(C)c2)c(C)cc1CBr
InChIInChI=1S/C16H18BrNO/c1-10-7-15(11(2)5-13(10)8-17)14-6-12(3)16(19)18(4)9-14/h5-7,9H,8H2,1-4H3
InChIKeyDERSAFZNKSVWQW-UHFFFAOYSA-N
XLogP3.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.87
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 5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one (CID 134247860) is 5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(C)c(=O)n(C)c2)c(C)cc1CBr.
What is the InChIKey of 5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is DERSAFZNKSVWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-10-7-15(11(2)5-13(10)8-17)14-6-12(3)16(19)18(4)9-14/h5-7,9H,8H2,1-4H3.
What are the key properties of 5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one?
5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 320.23 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 134247860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).