3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one

C12H18BrNO — CID 165398487

IUPAC3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one
SMILESCc1cc(C(C)C)c(Br)c(=O)n1C(C)C
InChIInChI=1S/C12H18BrNO/c1-7(2)10-6-9(5)14(8(3)4)12(15)11(10)13/h6-8H,1-5H3
InChIKeyIPTLFXRKLGZWPZ-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.62
Rot. Bonds2

About 3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one

3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one (PubChem CID 165398487) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one
PubChem CID165398487
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one
SMILESCc1cc(C(C)C)c(Br)c(=O)n1C(C)C
InChIInChI=1S/C12H18BrNO/c1-7(2)10-6-9(5)14(8(3)4)12(15)11(10)13/h6-8H,1-5H3
InChIKeyIPTLFXRKLGZWPZ-UHFFFAOYSA-N
XLogP3.62
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one?
The IUPAC name of 3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one (CID 165398487) is 3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one.
What is the SMILES notation for 3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one?
The canonical SMILES for 3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one is Cc1cc(C(C)C)c(Br)c(=O)n1C(C)C.
What is the InChIKey of 3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one?
The InChIKey is IPTLFXRKLGZWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-7(2)10-6-9(5)14(8(3)4)12(15)11(10)13/h6-8H,1-5H3.
What are the key properties of 3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one?
3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one has a molecular weight of 272.19 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-1,4-di(propan-2-yl)pyridin-2-one is sourced from PubChem (CID 165398487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).