3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one

C14H12Br3NO — CID 113413559

IUPAC3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one
SMILESO=c1c(Br)cc(Br)cn1CC(CBr)c1ccccc1
InChIInChI=1S/C14H12Br3NO/c15-7-11(10-4-2-1-3-5-10)8-18-9-12(16)6-13(17)14(18)19/h1-6,9,11H,7-8H2
InChIKeyLRGAEKRJUFBRDR-UHFFFAOYSA-N
MW449.97 g/mol
LogP4.55
Rot. Bonds4

About 3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one

3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one (PubChem CID 113413559) has the molecular formula C14H12Br3NO and a molecular weight of 449.97 g/mol. Its IUPAC name is 3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one.

Molecular Properties

Compound Name3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one
PubChem CID113413559
Molecular FormulaC14H12Br3NO
Molecular Weight449.97 g/mol
Exact Mass446.85
IUPAC Name3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one
SMILESO=c1c(Br)cc(Br)cn1CC(CBr)c1ccccc1
InChIInChI=1S/C14H12Br3NO/c15-7-11(10-4-2-1-3-5-10)8-18-9-12(16)6-13(17)14(18)19/h1-6,9,11H,7-8H2
InChIKeyLRGAEKRJUFBRDR-UHFFFAOYSA-N
XLogP4.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.97
LogP ≤ 54.55
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 3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one?
The IUPAC name of 3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one (CID 113413559) is 3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one.
What is the SMILES notation for 3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one?
The canonical SMILES for 3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one is O=c1c(Br)cc(Br)cn1CC(CBr)c1ccccc1.
What is the InChIKey of 3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one?
The InChIKey is LRGAEKRJUFBRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NO/c15-7-11(10-4-2-1-3-5-10)8-18-9-12(16)6-13(17)14(18)19/h1-6,9,11H,7-8H2.
What are the key properties of 3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one?
3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one has a molecular weight of 449.97 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-(3-bromo-2-phenylpropyl)pyridin-2-one is sourced from PubChem (CID 113413559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).