5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one

C9H12BrNO3 — CID 23149475

IUPAC5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one
SMILESCOCCCOc1cc(Br)c[nH]c1=O
InChIInChI=1S/C9H12BrNO3/c1-13-3-2-4-14-8-5-7(10)6-11-9(8)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyNFVPOHXGOCLFES-UHFFFAOYSA-N
MW262.10 g/mol
LogP1.55
Rot. Bonds5

About 5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one

5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one (PubChem CID 23149475) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is 5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one
PubChem CID23149475
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one
SMILESCOCCCOc1cc(Br)c[nH]c1=O
InChIInChI=1S/C9H12BrNO3/c1-13-3-2-4-14-8-5-7(10)6-11-9(8)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyNFVPOHXGOCLFES-UHFFFAOYSA-N
XLogP1.55
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 51.55
H-Bond Donors ≤ 51
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-(3-methoxypropoxy)-1H-pyridin-2-one?
The IUPAC name of 5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one (CID 23149475) is 5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one.
What is the SMILES notation for 5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one?
The canonical SMILES for 5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one is COCCCOc1cc(Br)c[nH]c1=O.
What is the InChIKey of 5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one?
The InChIKey is NFVPOHXGOCLFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3/c1-13-3-2-4-14-8-5-7(10)6-11-9(8)12/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one?
5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one has a molecular weight of 262.10 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-methoxypropoxy)-1H-pyridin-2-one is sourced from PubChem (CID 23149475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).