1,2-benzoxazol-2-ium iodide

C7H6INO — CID 21317855

IUPAC1,2-benzoxazol-2-ium iodide
SMILES[I-].c1ccc2o[nH+]cc2c1
InChIInChI=1S/C7H5NO.HI/c1-2-4-7-6(3-1)5-8-9-7;/h1-5H;1H
InChIKeyWYFRLYFCGURLQG-UHFFFAOYSA-N
MW247.04 g/mol
LogP-1.75
Rot. Bonds

About 1,2-benzoxazol-2-ium iodide

1,2-benzoxazol-2-ium iodide (PubChem CID 21317855) has the molecular formula C7H6INO and a molecular weight of 247.04 g/mol. Its IUPAC name is 1,2-benzoxazol-2-ium iodide.

Molecular Properties

Compound Name1,2-benzoxazol-2-ium iodide
PubChem CID21317855
Molecular FormulaC7H6INO
Molecular Weight247.04 g/mol
Exact Mass246.95
IUPAC Name1,2-benzoxazol-2-ium iodide
SMILES[I-].c1ccc2o[nH+]cc2c1
InChIInChI=1S/C7H5NO.HI/c1-2-4-7-6(3-1)5-8-9-7;/h1-5H;1H
InChIKeyWYFRLYFCGURLQG-UHFFFAOYSA-N
XLogP-1.75
TPSA27.28 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-2-ium iodide?
The IUPAC name of 1,2-benzoxazol-2-ium iodide (CID 21317855) is 1,2-benzoxazol-2-ium iodide.
What is the SMILES notation for 1,2-benzoxazol-2-ium iodide?
The canonical SMILES for 1,2-benzoxazol-2-ium iodide is [I-].c1ccc2o[nH+]cc2c1.
What is the InChIKey of 1,2-benzoxazol-2-ium iodide?
The InChIKey is WYFRLYFCGURLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.HI/c1-2-4-7-6(3-1)5-8-9-7;/h1-5H;1H.
What are the key properties of 1,2-benzoxazol-2-ium iodide?
1,2-benzoxazol-2-ium iodide has a molecular weight of 247.04 g/mol, XLogP of -1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-2-ium iodide is sourced from PubChem (CID 21317855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).