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

C16H16BrIN2O — CID 102552397

IUPAC2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide
SMILESCCc1ccc2oc(-c3cc(Br)c[n+](CC)c3)nc2c1.[I-]
InChIInChI=1S/C16H16BrN2O.HI/c1-3-11-5-6-15-14(7-11)18-16(20-15)12-8-13(17)10-19(4-2)9-12;/h5-10H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyJFBCWDUYKWYCBB-UHFFFAOYSA-M
MW459.13 g/mol
LogP1.13
Rot. Bonds3

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

2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide (PubChem CID 102552397) has the molecular formula C16H16BrIN2O and a molecular weight of 459.13 g/mol. Its IUPAC name is 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide.

Molecular Properties

Compound Name2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide
PubChem CID102552397
Molecular FormulaC16H16BrIN2O
Molecular Weight459.13 g/mol
Exact Mass457.95
IUPAC Name2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide
SMILESCCc1ccc2oc(-c3cc(Br)c[n+](CC)c3)nc2c1.[I-]
InChIInChI=1S/C16H16BrN2O.HI/c1-3-11-5-6-15-14(7-11)18-16(20-15)12-8-13(17)10-19(4-2)9-12;/h5-10H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyJFBCWDUYKWYCBB-UHFFFAOYSA-M
XLogP1.13
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.13
LogP ≤ 51.13
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-methylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole
CID 100817823
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-6-methyl-1,3-benzoxazole iodide
CID 102552388
2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552511
2,6-dibromo-4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658136
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
CID 102552406
4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658114
4-(5-ethyl-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 91684357
N-ethyl-3-(5-ethyl-1,3-benzoxazol-2-yl)aniline
CID 91677714
[6-(5-ethyl-1,3-benzoxazol-2-yl)-3-pyridinyl]methanamine
CID 81100047
2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552513
5-chloro-2-(1-ethylpyridin-1-ium-3-yl)-1,3-benzoxazole iodide
CID 102552383
[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]methanol
CID 83949668

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide?
The IUPAC name of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide (CID 102552397) is 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide.
What is the SMILES notation for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide?
The canonical SMILES for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide is CCc1ccc2oc(-c3cc(Br)c[n+](CC)c3)nc2c1.[I-].
What is the InChIKey of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide?
The InChIKey is JFBCWDUYKWYCBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16BrN2O.HI/c1-3-11-5-6-15-14(7-11)18-16(20-15)12-8-13(17)10-19(4-2)9-12;/h5-10H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide?
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5-ethyl-1,3-benzoxazole iodide has a molecular weight of 459.13 g/mol, XLogP of 1.13, 3 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)-5-ethyl-1,3-benzoxazole iodide is sourced from PubChem (CID 102552397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).