4-iodo-3-methyl-1,2-benzoxazole

C8H6INO — CID 150470662

IUPAC4-iodo-3-methyl-1,2-benzoxazole
SMILESCc1noc2cccc(I)c12
InChIInChI=1S/C8H6INO/c1-5-8-6(9)3-2-4-7(8)11-10-5/h2-4H,1H3
InChIKeyHRSODKSITGUECF-UHFFFAOYSA-N
MW259.05 g/mol
LogP2.74
Rot. Bonds

About 4-iodo-3-methyl-1,2-benzoxazole

4-iodo-3-methyl-1,2-benzoxazole (PubChem CID 150470662) has the molecular formula C8H6INO and a molecular weight of 259.05 g/mol. Its IUPAC name is 4-iodo-3-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name4-iodo-3-methyl-1,2-benzoxazole
PubChem CID150470662
Molecular FormulaC8H6INO
Molecular Weight259.05 g/mol
Exact Mass258.95
IUPAC Name4-iodo-3-methyl-1,2-benzoxazole
SMILESCc1noc2cccc(I)c12
InChIInChI=1S/C8H6INO/c1-5-8-6(9)3-2-4-7(8)11-10-5/h2-4H,1H3
InChIKeyHRSODKSITGUECF-UHFFFAOYSA-N
XLogP2.74
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 52.74
H-Bond Donors ≤ 50
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 4-iodo-3-methyl-1,2-benzoxazole?
The IUPAC name of 4-iodo-3-methyl-1,2-benzoxazole (CID 150470662) is 4-iodo-3-methyl-1,2-benzoxazole.
What is the SMILES notation for 4-iodo-3-methyl-1,2-benzoxazole?
The canonical SMILES for 4-iodo-3-methyl-1,2-benzoxazole is Cc1noc2cccc(I)c12.
What is the InChIKey of 4-iodo-3-methyl-1,2-benzoxazole?
The InChIKey is HRSODKSITGUECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO/c1-5-8-6(9)3-2-4-7(8)11-10-5/h2-4H,1H3.
What are the key properties of 4-iodo-3-methyl-1,2-benzoxazole?
4-iodo-3-methyl-1,2-benzoxazole has a molecular weight of 259.05 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methyl-1,2-benzoxazole is sourced from PubChem (CID 150470662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).