3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium

C11H15BrN2O2 — CID 21309672

IUPAC3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium
SMILESCN1CCC[C@H]1COc1cc(Br)c[n+]([O-])c1
InChIInChI=1S/C11H15BrN2O2/c1-13-4-2-3-10(13)8-16-11-5-9(12)6-14(15)7-11/h5-7,10H,2-4,8H2,1H3/t10-/m0/s1
InChIKeyDNCDPNGUBXTJCS-JTQLQIEISA-N
MW287.16 g/mol
LogP1.56
Rot. Bonds3

About 3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium

3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium (PubChem CID 21309672) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium
PubChem CID21309672
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium
SMILESCN1CCC[C@H]1COc1cc(Br)c[n+]([O-])c1
InChIInChI=1S/C11H15BrN2O2/c1-13-4-2-3-10(13)8-16-11-5-9(12)6-14(15)7-11/h5-7,10H,2-4,8H2,1H3/t10-/m0/s1
InChIKeyDNCDPNGUBXTJCS-JTQLQIEISA-N
XLogP1.56
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium?
The IUPAC name of 3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium (CID 21309672) is 3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium?
The canonical SMILES for 3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium is CN1CCC[C@H]1COc1cc(Br)c[n+]([O-])c1.
What is the InChIKey of 3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium?
The InChIKey is DNCDPNGUBXTJCS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-13-4-2-3-10(13)8-16-11-5-9(12)6-14(15)7-11/h5-7,10H,2-4,8H2,1H3/t10-/m0/s1.
What are the key properties of 3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium?
3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium has a molecular weight of 287.16 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-oxidopyridin-1-ium is sourced from PubChem (CID 21309672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).