3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium

C9H12BrNO3 — CID 146173694

IUPAC3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium
SMILESCOCCCOc1cc(Br)c[n+]([O-])c1
InChIInChI=1S/C9H12BrNO3/c1-13-3-2-4-14-9-5-8(10)6-11(12)7-9/h5-7H,2-4H2,1H3
InChIKeyLGHYNDRLCKTOQX-UHFFFAOYSA-N
MW262.10 g/mol
LogP1.50
Rot. Bonds5

About 3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium

3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium (PubChem CID 146173694) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is 3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium
PubChem CID146173694
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium
SMILESCOCCCOc1cc(Br)c[n+]([O-])c1
InChIInChI=1S/C9H12BrNO3/c1-13-3-2-4-14-9-5-8(10)6-11(12)7-9/h5-7H,2-4H2,1H3
InChIKeyLGHYNDRLCKTOQX-UHFFFAOYSA-N
XLogP1.50
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 167310498
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CID 115903983
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium?
The IUPAC name of 3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium (CID 146173694) is 3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium?
The canonical SMILES for 3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium is COCCCOc1cc(Br)c[n+]([O-])c1.
What is the InChIKey of 3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium?
The InChIKey is LGHYNDRLCKTOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3/c1-13-3-2-4-14-9-5-8(10)6-11(12)7-9/h5-7H,2-4H2,1H3.
What are the key properties of 3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium?
3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium has a molecular weight of 262.10 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methoxypropoxy)-1-oxidopyridin-1-ium is sourced from PubChem (CID 146173694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).