5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one

C11H16BrNO — CID 60773158

IUPAC5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one
SMILESCC(C)(C)CCn1cc(Br)ccc1=O
InChIInChI=1S/C11H16BrNO/c1-11(2,3)6-7-13-8-9(12)4-5-10(13)14/h4-5,8H,6-7H2,1-3H3
InChIKeyNQTUVUVQSLUMCA-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.05
Rot. Bonds2

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

5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one (PubChem CID 60773158) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one
PubChem CID60773158
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one
SMILESCC(C)(C)CCn1cc(Br)ccc1=O
InChIInChI=1S/C11H16BrNO/c1-11(2,3)6-7-13-8-9(12)4-5-10(13)14/h4-5,8H,6-7H2,1-3H3
InChIKeyNQTUVUVQSLUMCA-UHFFFAOYSA-N
XLogP3.05
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one?
The IUPAC name of 5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one (CID 60773158) is 5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one.
What is the SMILES notation for 5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one?
The canonical SMILES for 5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one is CC(C)(C)CCn1cc(Br)ccc1=O.
What is the InChIKey of 5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one?
The InChIKey is NQTUVUVQSLUMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-11(2,3)6-7-13-8-9(12)4-5-10(13)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one?
5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one has a molecular weight of 258.16 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3,3-dimethylbutyl)pyridin-2-one is sourced from PubChem (CID 60773158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).