5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole

C11H10INO — CID 64787197

IUPAC5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(CI)on2)cc1
InChIInChI=1S/C11H10INO/c1-8-2-4-9(5-3-8)11-6-10(7-12)14-13-11/h2-6H,7H2,1H3
InChIKeyXNMXCMONMQVLDN-UHFFFAOYSA-N
MW299.11 g/mol
LogP3.59
Rot. Bonds2

About 5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole

5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole (PubChem CID 64787197) has the molecular formula C11H10INO and a molecular weight of 299.11 g/mol. Its IUPAC name is 5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole
PubChem CID64787197
Molecular FormulaC11H10INO
Molecular Weight299.11 g/mol
Exact Mass298.98
IUPAC Name5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(CI)on2)cc1
InChIInChI=1S/C11H10INO/c1-8-2-4-9(5-3-8)11-6-10(7-12)14-13-11/h2-6H,7H2,1H3
InChIKeyXNMXCMONMQVLDN-UHFFFAOYSA-N
XLogP3.59
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole?
The IUPAC name of 5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole (CID 64787197) is 5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole.
What is the SMILES notation for 5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole?
The canonical SMILES for 5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole is Cc1ccc(-c2cc(CI)on2)cc1.
What is the InChIKey of 5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole?
The InChIKey is XNMXCMONMQVLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO/c1-8-2-4-9(5-3-8)11-6-10(7-12)14-13-11/h2-6H,7H2,1H3.
What are the key properties of 5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole?
5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole has a molecular weight of 299.11 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole is sourced from PubChem (CID 64787197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).