4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine

C12H13IN2O — CID 79556137

IUPAC4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine
SMILESCc1cc(C)c(-c2onc(N)c2I)c(C)c1
InChIInChI=1S/C12H13IN2O/c1-6-4-7(2)9(8(3)5-6)11-10(13)12(14)15-16-11/h4-5H,1-3H3,(H2,14,15)
InChIKeyCTQPZYQIJINFNV-UHFFFAOYSA-N
MW328.15 g/mol
LogP3.45
Rot. Bonds1

About 4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine

4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine (PubChem CID 79556137) has the molecular formula C12H13IN2O and a molecular weight of 328.15 g/mol. Its IUPAC name is 4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine
PubChem CID79556137
Molecular FormulaC12H13IN2O
Molecular Weight328.15 g/mol
Exact Mass328.01
IUPAC Name4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine
SMILESCc1cc(C)c(-c2onc(N)c2I)c(C)c1
InChIInChI=1S/C12H13IN2O/c1-6-4-7(2)9(8(3)5-6)11-10(13)12(14)15-16-11/h4-5H,1-3H3,(H2,14,15)
InChIKeyCTQPZYQIJINFNV-UHFFFAOYSA-N
XLogP3.45
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 53.45
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-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine?
The IUPAC name of 4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine (CID 79556137) is 4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine is Cc1cc(C)c(-c2onc(N)c2I)c(C)c1.
What is the InChIKey of 4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine?
The InChIKey is CTQPZYQIJINFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O/c1-6-4-7(2)9(8(3)5-6)11-10(13)12(14)15-16-11/h4-5H,1-3H3,(H2,14,15).
What are the key properties of 4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine?
4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine has a molecular weight of 328.15 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-(2,4,6-trimethylphenyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 79556137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).