5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one

C9H12BrNO2 — CID 142597947

IUPAC5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one
SMILESCOc1cc(Br)cn(C(C)C)c1=O
InChIInChI=1S/C9H12BrNO2/c1-6(2)11-5-7(10)4-8(13-3)9(11)12/h4-6H,1-3H3
InChIKeyUIIGSPHWHRQRPC-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.20
Rot. Bonds2

About 5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one

5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one (PubChem CID 142597947) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one
PubChem CID142597947
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one
SMILESCOc1cc(Br)cn(C(C)C)c1=O
InChIInChI=1S/C9H12BrNO2/c1-6(2)11-5-7(10)4-8(13-3)9(11)12/h4-6H,1-3H3
InChIKeyUIIGSPHWHRQRPC-UHFFFAOYSA-N
XLogP2.20
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one (CID 142597947) is 5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one is COc1cc(Br)cn(C(C)C)c1=O.
What is the InChIKey of 5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one?
The InChIKey is UIIGSPHWHRQRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-6(2)11-5-7(10)4-8(13-3)9(11)12/h4-6H,1-3H3.
What are the key properties of 5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one?
5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one has a molecular weight of 246.10 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxy-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 142597947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).