6-iodo-3H-1,3-benzoxazol-2-one

C7H4INO2 — CID 12032371

IUPAC6-iodo-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(I)cc2o1
InChIInChI=1S/C7H4INO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKeyISXIMZPIWYVLBD-UHFFFAOYSA-N
MW261.02 g/mol
LogP1.73
Rot. Bonds

About 6-iodo-3H-1,3-benzoxazol-2-one

6-iodo-3H-1,3-benzoxazol-2-one (PubChem CID 12032371) has the molecular formula C7H4INO2 and a molecular weight of 261.02 g/mol. Its IUPAC name is 6-iodo-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-iodo-3H-1,3-benzoxazol-2-one
PubChem CID12032371
Molecular FormulaC7H4INO2
Molecular Weight261.02 g/mol
Exact Mass260.93
IUPAC Name6-iodo-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(I)cc2o1
InChIInChI=1S/C7H4INO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKeyISXIMZPIWYVLBD-UHFFFAOYSA-N
XLogP1.73
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.02
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-iodo-3H-1,3-benzoxazol-2-one (CID 12032371) is 6-iodo-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-iodo-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-iodo-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(I)cc2o1.
What is the InChIKey of 6-iodo-3H-1,3-benzoxazol-2-one?
The InChIKey is ISXIMZPIWYVLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10).
What are the key properties of 6-iodo-3H-1,3-benzoxazol-2-one?
6-iodo-3H-1,3-benzoxazol-2-one has a molecular weight of 261.02 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 12032371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).