3-(1-iodoethyl)-5-methyl-1,2-oxazole

C6H8INO — CID 122594172

IUPAC3-(1-iodoethyl)-5-methyl-1,2-oxazole
SMILESCc1cc(C(C)I)no1
InChIInChI=1S/C6H8INO/c1-4-3-6(5(2)7)8-9-4/h3,5H,1-2H3
InChIKeyJLPCZQDIRUJWPT-UHFFFAOYSA-N
MW237.04 g/mol
LogP2.48
Rot. Bonds1

About 3-(1-iodoethyl)-5-methyl-1,2-oxazole

3-(1-iodoethyl)-5-methyl-1,2-oxazole (PubChem CID 122594172) has the molecular formula C6H8INO and a molecular weight of 237.04 g/mol. Its IUPAC name is 3-(1-iodoethyl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(1-iodoethyl)-5-methyl-1,2-oxazole
PubChem CID122594172
Molecular FormulaC6H8INO
Molecular Weight237.04 g/mol
Exact Mass236.97
IUPAC Name3-(1-iodoethyl)-5-methyl-1,2-oxazole
SMILESCc1cc(C(C)I)no1
InChIInChI=1S/C6H8INO/c1-4-3-6(5(2)7)8-9-4/h3,5H,1-2H3
InChIKeyJLPCZQDIRUJWPT-UHFFFAOYSA-N
XLogP2.48
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.04
LogP ≤ 52.48
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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Related Compounds

N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]propan-2-amine
CID 130891221
N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]methanesulfonamide
CID 126987427
[iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate
CID 174977573
5-methyl-3-(2-methylpentan-3-yl)-1,2-oxazole
CID 166844258
N-methyl-2-(5-methyl-1,2-oxazol-3-yl)propan-1-amine
CID 83826432
(1S)-1-(5-methyl-1,2-oxazol-3-yl)propane-1,3-diol
CID 142479631
2-amino-2-(5-methyl-1,2-oxazol-3-yl)ethanol
CID 82417979
N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]prop-2-yn-1-amine
CID 131131589
N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]oxetan-3-amine
CID 131203679
N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]thietan-3-amine
CID 130621345
5-methyl-3-(5-methyl-1,2-oxazol-3-yl)hexanal
CID 83830998
2-amino-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)pentanoic acid
CID 112716587

Frequently Asked Questions

What is the IUPAC name of 3-(1-iodoethyl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(1-iodoethyl)-5-methyl-1,2-oxazole (CID 122594172) is 3-(1-iodoethyl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(1-iodoethyl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(1-iodoethyl)-5-methyl-1,2-oxazole is Cc1cc(C(C)I)no1.
What is the InChIKey of 3-(1-iodoethyl)-5-methyl-1,2-oxazole?
The InChIKey is JLPCZQDIRUJWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8INO/c1-4-3-6(5(2)7)8-9-4/h3,5H,1-2H3.
What are the key properties of 3-(1-iodoethyl)-5-methyl-1,2-oxazole?
3-(1-iodoethyl)-5-methyl-1,2-oxazole has a molecular weight of 237.04 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-iodoethyl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 122594172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).