3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole

C10H9BrINO — CID 86077835

IUPAC3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole
SMILESBrc1ccc(C2=NOC(CI)C2)cc1
InChIInChI=1S/C10H9BrINO/c11-8-3-1-7(2-4-8)10-5-9(6-12)14-13-10/h1-4,9H,5-6H2
InChIKeyPPDAPCPSCBVZLJ-UHFFFAOYSA-N
MW366.00 g/mol
LogP3.38
Rot. Bonds2

About 3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole

3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 86077835) has the molecular formula C10H9BrINO and a molecular weight of 366.00 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole
PubChem CID86077835
Molecular FormulaC10H9BrINO
Molecular Weight366.00 g/mol
Exact Mass364.89
IUPAC Name3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole
SMILESBrc1ccc(C2=NOC(CI)C2)cc1
InChIInChI=1S/C10H9BrINO/c11-8-3-1-7(2-4-8)10-5-9(6-12)14-13-10/h1-4,9H,5-6H2
InChIKeyPPDAPCPSCBVZLJ-UHFFFAOYSA-N
XLogP3.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.00
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole (CID 86077835) is 3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole is Brc1ccc(C2=NOC(CI)C2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is PPDAPCPSCBVZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrINO/c11-8-3-1-7(2-4-8)10-5-9(6-12)14-13-10/h1-4,9H,5-6H2.
What are the key properties of 3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole?
3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 366.00 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(iodomethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 86077835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).