2-bromo-4-hexyl-5-iodo-1,3-oxazole

C9H13BrINO — CID 58017999

IUPAC2-bromo-4-hexyl-5-iodo-1,3-oxazole
SMILESCCCCCCc1nc(Br)oc1I
InChIInChI=1S/C9H13BrINO/c1-2-3-4-5-6-7-8(11)13-9(10)12-7/h2-6H2,1H3
InChIKeyQBLQLLPDLNFONM-UHFFFAOYSA-N
MW358.02 g/mol
LogP4.16
Rot. Bonds5

About 2-bromo-4-hexyl-5-iodo-1,3-oxazole

2-bromo-4-hexyl-5-iodo-1,3-oxazole (PubChem CID 58017999) has the molecular formula C9H13BrINO and a molecular weight of 358.02 g/mol. Its IUPAC name is 2-bromo-4-hexyl-5-iodo-1,3-oxazole.

Molecular Properties

Compound Name2-bromo-4-hexyl-5-iodo-1,3-oxazole
PubChem CID58017999
Molecular FormulaC9H13BrINO
Molecular Weight358.02 g/mol
Exact Mass356.92
IUPAC Name2-bromo-4-hexyl-5-iodo-1,3-oxazole
SMILESCCCCCCc1nc(Br)oc1I
InChIInChI=1S/C9H13BrINO/c1-2-3-4-5-6-7-8(11)13-9(10)12-7/h2-6H2,1H3
InChIKeyQBLQLLPDLNFONM-UHFFFAOYSA-N
XLogP4.16
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.02
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,7-dibromo-2,3-didecylthieno[3,4-b]pyrazine
CID 21199980
3,4-dipentyl-1,2,5-oxadiazole
CID 70008061
1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 141389615
(4-hexyl-2-methyl-1,3-oxazol-5-yl)methanamine
CID 69278446
3-iodo-5-octyl-1,2,4-oxadiazole
CID 112572300
(4-hexyl-2-methyl-1,3-oxazol-5-yl)methanamine;dihydrochloride
CID 69278445
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
2-ethyl-4,5,6-tri(heptadecyl)pyrimidine
CID 91384633
2-propyl-4,5,6-tri(tetracosyl)pyrimidine
CID 91806969
4,5,6-tri(docosyl)-2-propylpyrimidine
CID 90898493
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2-methyl-4,5,6-tripentylpyrimidine
CID 66935521

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-hexyl-5-iodo-1,3-oxazole?
The IUPAC name of 2-bromo-4-hexyl-5-iodo-1,3-oxazole (CID 58017999) is 2-bromo-4-hexyl-5-iodo-1,3-oxazole.
What is the SMILES notation for 2-bromo-4-hexyl-5-iodo-1,3-oxazole?
The canonical SMILES for 2-bromo-4-hexyl-5-iodo-1,3-oxazole is CCCCCCc1nc(Br)oc1I.
What is the InChIKey of 2-bromo-4-hexyl-5-iodo-1,3-oxazole?
The InChIKey is QBLQLLPDLNFONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrINO/c1-2-3-4-5-6-7-8(11)13-9(10)12-7/h2-6H2,1H3.
What are the key properties of 2-bromo-4-hexyl-5-iodo-1,3-oxazole?
2-bromo-4-hexyl-5-iodo-1,3-oxazole has a molecular weight of 358.02 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-hexyl-5-iodo-1,3-oxazole is sourced from PubChem (CID 58017999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).