3-bromo-5-phenylmethoxypyridin-1-ium-1-amine

C12H12BrN2O+ — CID 155777815

IUPAC3-bromo-5-phenylmethoxypyridin-1-ium-1-amine
SMILESN[n+]1cc(Br)cc(OCc2ccccc2)c1
InChIInChI=1S/C12H12BrN2O/c13-11-6-12(8-15(14)7-11)16-9-10-4-2-1-3-5-10/h1-8H,9,14H2/q+1
InChIKeyWOGBKSCMMFMUKX-UHFFFAOYSA-N
MW280.15 g/mol
LogP2.03
Rot. Bonds3

About 3-bromo-5-phenylmethoxypyridin-1-ium-1-amine

3-bromo-5-phenylmethoxypyridin-1-ium-1-amine (PubChem CID 155777815) has the molecular formula C12H12BrN2O+ and a molecular weight of 280.15 g/mol. Its IUPAC name is 3-bromo-5-phenylmethoxypyridin-1-ium-1-amine.

Molecular Properties

Compound Name3-bromo-5-phenylmethoxypyridin-1-ium-1-amine
PubChem CID155777815
Molecular FormulaC12H12BrN2O+
Molecular Weight280.15 g/mol
Exact Mass279.01
IUPAC Name3-bromo-5-phenylmethoxypyridin-1-ium-1-amine
SMILESN[n+]1cc(Br)cc(OCc2ccccc2)c1
InChIInChI=1S/C12H12BrN2O/c13-11-6-12(8-15(14)7-11)16-9-10-4-2-1-3-5-10/h1-8H,9,14H2/q+1
InChIKeyWOGBKSCMMFMUKX-UHFFFAOYSA-N
XLogP2.03
TPSA39.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-phenylmethoxypyridin-1-ium-1-amine?
The IUPAC name of 3-bromo-5-phenylmethoxypyridin-1-ium-1-amine (CID 155777815) is 3-bromo-5-phenylmethoxypyridin-1-ium-1-amine.
What is the SMILES notation for 3-bromo-5-phenylmethoxypyridin-1-ium-1-amine?
The canonical SMILES for 3-bromo-5-phenylmethoxypyridin-1-ium-1-amine is N[n+]1cc(Br)cc(OCc2ccccc2)c1.
What is the InChIKey of 3-bromo-5-phenylmethoxypyridin-1-ium-1-amine?
The InChIKey is WOGBKSCMMFMUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN2O/c13-11-6-12(8-15(14)7-11)16-9-10-4-2-1-3-5-10/h1-8H,9,14H2/q+1.
What are the key properties of 3-bromo-5-phenylmethoxypyridin-1-ium-1-amine?
3-bromo-5-phenylmethoxypyridin-1-ium-1-amine has a molecular weight of 280.15 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-phenylmethoxypyridin-1-ium-1-amine is sourced from PubChem (CID 155777815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).