3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide

C10H12INO — CID 21331

IUPAC3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide
SMILESCC[n+]1c(C)oc2ccccc21.[I-]
InChIInChI=1S/C10H12NO.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyUZWYLWSUBQEUMC-UHFFFAOYSA-M
MW289.12 g/mol
LogP-0.95
Rot. Bonds1

About 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide

3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide (PubChem CID 21331) has the molecular formula C10H12INO and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide
PubChem CID21331
Molecular FormulaC10H12INO
Molecular Weight289.12 g/mol
Exact Mass289.00
IUPAC Name3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide
SMILESCC[n+]1c(C)oc2ccccc21.[I-]
InChIInChI=1S/C10H12NO.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyUZWYLWSUBQEUMC-UHFFFAOYSA-M
XLogP-0.95
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

CID 9228
CID 9228
CID 7225
CID 7225
CID 11986
CID 11986
CID 112786
CID 112786
CID 16179
CID 16179
CID 70030
CID 70030
CID 70039
CID 70039
CID 72352
CID 72352
CID 29510
CID 29510
CID 21884
CID 21884
CID 154899
CID 154899
CID 222552
CID 222552

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide (CID 21331) is 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide is CC[n+]1c(C)oc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide?
The InChIKey is UZWYLWSUBQEUMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12NO.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide?
3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide has a molecular weight of 289.12 g/mol, XLogP of -0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-1,3-benzoxazol-3-ium iodide is sourced from PubChem (CID 21331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).