3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one

C14H13Br2NO — CID 113411875

IUPAC3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one
SMILESCc1cccc(C)c1Cn1cc(Br)cc(Br)c1=O
InChIInChI=1S/C14H13Br2NO/c1-9-4-3-5-10(2)12(9)8-17-7-11(15)6-13(16)14(17)18/h3-7H,8H2,1-2H3
InChIKeyPVERVOUGLAYSQE-UHFFFAOYSA-N
MW371.07 g/mol
LogP4.04
Rot. Bonds2

About 3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one

3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one (PubChem CID 113411875) has the molecular formula C14H13Br2NO and a molecular weight of 371.07 g/mol. Its IUPAC name is 3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one
PubChem CID113411875
Molecular FormulaC14H13Br2NO
Molecular Weight371.07 g/mol
Exact Mass368.94
IUPAC Name3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one
SMILESCc1cccc(C)c1Cn1cc(Br)cc(Br)c1=O
InChIInChI=1S/C14H13Br2NO/c1-9-4-3-5-10(2)12(9)8-17-7-11(15)6-13(16)14(17)18/h3-7H,8H2,1-2H3
InChIKeyPVERVOUGLAYSQE-UHFFFAOYSA-N
XLogP4.04
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.07
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one?
The IUPAC name of 3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one (CID 113411875) is 3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one?
The canonical SMILES for 3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one is Cc1cccc(C)c1Cn1cc(Br)cc(Br)c1=O.
What is the InChIKey of 3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one?
The InChIKey is PVERVOUGLAYSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO/c1-9-4-3-5-10(2)12(9)8-17-7-11(15)6-13(16)14(17)18/h3-7H,8H2,1-2H3.
What are the key properties of 3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one?
3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one has a molecular weight of 371.07 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-[(2,6-dimethylphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 113411875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).