2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole

C15H14BrN2O+ — CID 100817823

IUPAC2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole
SMILESCCc1ccc2oc(-c3cc(Br)c[n+](C)c3)nc2c1
InChIInChI=1S/C15H14BrN2O/c1-3-10-4-5-14-13(6-10)17-15(19-14)11-7-12(16)9-18(2)8-11/h4-9H,3H2,1-2H3/q+1
InChIKeyRNAGPQLINAALNB-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.64
Rot. Bonds2

About 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole

2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole (PubChem CID 100817823) has the molecular formula C15H14BrN2O+ and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole
PubChem CID100817823
Molecular FormulaC15H14BrN2O+
Molecular Weight318.19 g/mol
Exact Mass317.03
IUPAC Name2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole
SMILESCCc1ccc2oc(-c3cc(Br)c[n+](C)c3)nc2c1
InChIInChI=1S/C15H14BrN2O/c1-3-10-4-5-14-13(6-10)17-15(19-14)11-7-12(16)9-18(2)8-11/h4-9H,3H2,1-2H3/q+1
InChIKeyRNAGPQLINAALNB-UHFFFAOYSA-N
XLogP3.64
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
2,6-dibromo-4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658136
4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658114
4-(5-ethyl-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 91684357
2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552511
[6-(5-ethyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine
CID 81100047
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-7-ethyl-5-nitro-1,3-benzoxazole
CID 91673471
[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]methanol
CID 83949668
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole
CID 100817834
N-ethyl-3-(5-ethyl-1,3-benzoxazol-2-yl)aniline
CID 91677714
2-(4-ethylphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 95910929
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552407

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole?
The IUPAC name of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole (CID 100817823) is 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole.
What is the SMILES notation for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole?
The canonical SMILES for 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole is CCc1ccc2oc(-c3cc(Br)c[n+](C)c3)nc2c1.
What is the InChIKey of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole?
The InChIKey is RNAGPQLINAALNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN2O/c1-3-10-4-5-14-13(6-10)17-15(19-14)11-7-12(16)9-18(2)8-11/h4-9H,3H2,1-2H3/q+1.
What are the key properties of 2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole?
2-(5-bromo-1-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole has a molecular weight of 318.19 g/mol, XLogP of 3.64, 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-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole is sourced from PubChem (CID 100817823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).