4-iodo-1,2-benzoxazol-3-amine

C7H5IN2O — CID 24808326

IUPAC4-iodo-1,2-benzoxazol-3-amine
SMILESNc1noc2cccc(I)c12
InChIInChI=1S/C7H5IN2O/c8-4-2-1-3-5-6(4)7(9)10-11-5/h1-3H,(H2,9,10)
InChIKeyDBKORJSVHOFMLV-UHFFFAOYSA-N
MW260.03 g/mol
LogP2.01
Rot. Bonds

About 4-iodo-1,2-benzoxazol-3-amine

4-iodo-1,2-benzoxazol-3-amine (PubChem CID 24808326) has the molecular formula C7H5IN2O and a molecular weight of 260.03 g/mol. Its IUPAC name is 4-iodo-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-iodo-1,2-benzoxazol-3-amine
PubChem CID24808326
Molecular FormulaC7H5IN2O
Molecular Weight260.03 g/mol
Exact Mass259.94
IUPAC Name4-iodo-1,2-benzoxazol-3-amine
SMILESNc1noc2cccc(I)c12
InChIInChI=1S/C7H5IN2O/c8-4-2-1-3-5-6(4)7(9)10-11-5/h1-3H,(H2,9,10)
InChIKeyDBKORJSVHOFMLV-UHFFFAOYSA-N
XLogP2.01
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.03
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1,2-benzoxazol-3-amine?
The IUPAC name of 4-iodo-1,2-benzoxazol-3-amine (CID 24808326) is 4-iodo-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-iodo-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-iodo-1,2-benzoxazol-3-amine is Nc1noc2cccc(I)c12.
What is the InChIKey of 4-iodo-1,2-benzoxazol-3-amine?
The InChIKey is DBKORJSVHOFMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN2O/c8-4-2-1-3-5-6(4)7(9)10-11-5/h1-3H,(H2,9,10).
What are the key properties of 4-iodo-1,2-benzoxazol-3-amine?
4-iodo-1,2-benzoxazol-3-amine has a molecular weight of 260.03 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1,2-benzoxazol-3-amine is sourced from PubChem (CID 24808326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).