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

C13H17IN2O — CID 81096508

IUPAC5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine
SMILESNc1noc(C2C3CC4CC(C3)CC2C4)c1I
InChIInChI=1S/C13H17IN2O/c14-11-12(17-16-13(11)15)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H2,15,16)
InChIKeyPQOFTZPYTGWMJL-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.40
Rot. Bonds1

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

5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine (PubChem CID 81096508) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is 5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine
PubChem CID81096508
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine
SMILESNc1noc(C2C3CC4CC(C3)CC2C4)c1I
InChIInChI=1S/C13H17IN2O/c14-11-12(17-16-13(11)15)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H2,15,16)
InChIKeyPQOFTZPYTGWMJL-UHFFFAOYSA-N
XLogP3.40
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.40
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 5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine?
The IUPAC name of 5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine (CID 81096508) is 5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine.
What is the SMILES notation for 5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine?
The canonical SMILES for 5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine is Nc1noc(C2C3CC4CC(C3)CC2C4)c1I.
What is the InChIKey of 5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine?
The InChIKey is PQOFTZPYTGWMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c14-11-12(17-16-13(11)15)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H2,15,16).
What are the key properties of 5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine?
5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine has a molecular weight of 344.20 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-adamantyl)-4-iodo-1,2-oxazol-3-amine is sourced from PubChem (CID 81096508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).