3-iodo-5-methyl-1,2-benzoxazole

C8H6INO — CID 130284557

IUPAC3-iodo-5-methyl-1,2-benzoxazole
SMILESCc1ccc2onc(I)c2c1
InChIInChI=1S/C8H6INO/c1-5-2-3-7-6(4-5)8(9)10-11-7/h2-4H,1H3
InChIKeyRJHVUWDHNDTMPD-UHFFFAOYSA-N
MW259.05 g/mol
LogP2.74
Rot. Bonds

About 3-iodo-5-methyl-1,2-benzoxazole

3-iodo-5-methyl-1,2-benzoxazole (PubChem CID 130284557) has the molecular formula C8H6INO and a molecular weight of 259.05 g/mol. Its IUPAC name is 3-iodo-5-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name3-iodo-5-methyl-1,2-benzoxazole
PubChem CID130284557
Molecular FormulaC8H6INO
Molecular Weight259.05 g/mol
Exact Mass258.95
IUPAC Name3-iodo-5-methyl-1,2-benzoxazole
SMILESCc1ccc2onc(I)c2c1
InChIInChI=1S/C8H6INO/c1-5-2-3-7-6(4-5)8(9)10-11-7/h2-4H,1H3
InChIKeyRJHVUWDHNDTMPD-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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Related Compounds

3,5-dimethyl-1,2-benzoxazole
CID 4283186
(5-methyl-1,2-benzoxazol-3-yl)methanol
CID 119083461
5-methyl-3-prop-1-enyl-1,2-benzoxazole
CID 74961331
2-[(5-methyl-1,2-benzoxazol-3-yl)sulfanyl]ethanamine
CID 15453992
2-iodo-3,5-dimethyl-1-benzofuran
CID 163624789
ethyl 5-methyl-1,2-benzoxazole-3-carboxylate
CID 118564146
2-[methyl-(5-methyl-1,2-benzoxazol-3-yl)amino]acetic acid
CID 83837531
N-ethyl-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108790457
3-(4-methylphenyl)-1,2-benzoxazol-5-ol
CID 105482853
3-methyl-N-(5-methyl-1,2-benzoxazol-3-yl)benzamide
CID 11989435
N-(6-methyl-1,2-benzoxazol-3-yl)methanimine
CID 163753554
3-ethoxy-6-methyl-1,2-benzoxazole
CID 118491983

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methyl-1,2-benzoxazole?
The IUPAC name of 3-iodo-5-methyl-1,2-benzoxazole (CID 130284557) is 3-iodo-5-methyl-1,2-benzoxazole.
What is the SMILES notation for 3-iodo-5-methyl-1,2-benzoxazole?
The canonical SMILES for 3-iodo-5-methyl-1,2-benzoxazole is Cc1ccc2onc(I)c2c1.
What is the InChIKey of 3-iodo-5-methyl-1,2-benzoxazole?
The InChIKey is RJHVUWDHNDTMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO/c1-5-2-3-7-6(4-5)8(9)10-11-7/h2-4H,1H3.
What are the key properties of 3-iodo-5-methyl-1,2-benzoxazole?
3-iodo-5-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 3-iodo-5-methyl-1,2-benzoxazole is sourced from PubChem (CID 130284557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).