2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide

C15H14BrIN2O — CID 102552388

IUPAC2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide
SMILESCC[n+]1cc(Br)cc(-c2nc3ccc(C)cc3o2)c1.[I-]
InChIInChI=1S/C15H14BrN2O.HI/c1-3-18-8-11(7-12(16)9-18)15-17-13-5-4-10(2)6-14(13)19-15;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyDWPCMSZKPFAMAQ-UHFFFAOYSA-M
MW445.10 g/mol
LogP0.88
Rot. Bonds2

About 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide

2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide (PubChem CID 102552388) has the molecular formula C15H14BrIN2O and a molecular weight of 445.10 g/mol. Its IUPAC name is 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide.

Molecular Properties

Compound Name2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide
PubChem CID102552388
Molecular FormulaC15H14BrIN2O
Molecular Weight445.10 g/mol
Exact Mass443.93
IUPAC Name2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide
SMILESCC[n+]1cc(Br)cc(-c2nc3ccc(C)cc3o2)c1.[I-]
InChIInChI=1S/C15H14BrN2O.HI/c1-3-18-8-11(7-12(16)9-18)15-17-13-5-4-10(2)6-14(13)19-15;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyDWPCMSZKPFAMAQ-UHFFFAOYSA-M
XLogP0.88
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.10
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide
CID 102552397
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552406
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1H-benzimidazole iodide
CID 102552348
2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552511
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080
2-(4-chlorophenyl)-6-methyl-1,3-benzoxazole
CID 4154393
[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methylazanium
CID 7339766
2-[5-bromo-1-[(3-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,6-dimethyl-1,3-benzoxazole bromide
CID 91680219
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole
CID 100817823
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552407
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969
2-[5-bromo-1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680271

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide?
The IUPAC name of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide (CID 102552388) is 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide.
What is the SMILES notation for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide?
The canonical SMILES for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide is CC[n+]1cc(Br)cc(-c2nc3ccc(C)cc3o2)c1.[I-].
What is the InChIKey of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide?
The InChIKey is DWPCMSZKPFAMAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14BrN2O.HI/c1-3-18-8-11(7-12(16)9-18)15-17-13-5-4-10(2)6-14(13)19-15;/h4-9H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide?
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide has a molecular weight of 445.10 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide is sourced from PubChem (CID 102552388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).