5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one

C12H18BrNO2 — CID 106455787

IUPAC5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one
SMILESCc1cc(Br)cn(CCOCC(C)C)c1=O
InChIInChI=1S/C12H18BrNO2/c1-9(2)8-16-5-4-14-7-11(13)6-10(3)12(14)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyTXQIXZIKZHPAPW-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.59
Rot. Bonds5

About 5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one

5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one (PubChem CID 106455787) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one
PubChem CID106455787
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one
SMILESCc1cc(Br)cn(CCOCC(C)C)c1=O
InChIInChI=1S/C12H18BrNO2/c1-9(2)8-16-5-4-14-7-11(13)6-10(3)12(14)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyTXQIXZIKZHPAPW-UHFFFAOYSA-N
XLogP2.59
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one?
The IUPAC name of 5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one (CID 106455787) is 5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one is Cc1cc(Br)cn(CCOCC(C)C)c1=O.
What is the InChIKey of 5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one?
The InChIKey is TXQIXZIKZHPAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(2)8-16-5-4-14-7-11(13)6-10(3)12(14)15/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one?
5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one has a molecular weight of 288.19 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1-[2-(2-methylpropoxy)ethyl]pyridin-2-one is sourced from PubChem (CID 106455787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).