2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole

C12H11BrINO — CID 58951394

IUPAC2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole
SMILESCc1oc(-c2ccc(Br)cc2)nc1CCI
InChIInChI=1S/C12H11BrINO/c1-8-11(6-7-14)15-12(16-8)9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3
InChIKeyVQLVDQGWSNHYAZ-UHFFFAOYSA-N
MW392.03 g/mol
LogP4.39
Rot. Bonds3

About 2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole

2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole (PubChem CID 58951394) has the molecular formula C12H11BrINO and a molecular weight of 392.03 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole
PubChem CID58951394
Molecular FormulaC12H11BrINO
Molecular Weight392.03 g/mol
Exact Mass390.91
IUPAC Name2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole
SMILESCc1oc(-c2ccc(Br)cc2)nc1CCI
InChIInChI=1S/C12H11BrINO/c1-8-11(6-7-14)15-12(16-8)9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3
InChIKeyVQLVDQGWSNHYAZ-UHFFFAOYSA-N
XLogP4.39
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.03
LogP ≤ 54.39
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

ethane;4-ethyl-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 142936013
2-(4-tert-butylphenyl)-5-methyl-4-propyl-1,3-oxazole
CID 59026488
tert-butyl N-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]carbamate
CID 169336984
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanamine
CID 46344053
4-(4-bromophenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 10691278
4-ethyl-5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazole
CID 142936111
2-[2-(3,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol
CID 82220028
4-(iodomethyl)-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazole
CID 68584018
3-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]propanoic acid
CID 82131267
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]acetamide
CID 110415002
4-(chloromethyl)-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 14479955
1-(2-bromophenyl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-ol
CID 67747137

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole?
The IUPAC name of 2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole (CID 58951394) is 2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole?
The canonical SMILES for 2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole is Cc1oc(-c2ccc(Br)cc2)nc1CCI.
What is the InChIKey of 2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole?
The InChIKey is VQLVDQGWSNHYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrINO/c1-8-11(6-7-14)15-12(16-8)9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3.
What are the key properties of 2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole?
2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole has a molecular weight of 392.03 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 58951394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).