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

C10H9BrN4O — CID 90765491

IUPAC5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole
SMILES[N-]=[N+]=NCC1C=C(c2ccc(Br)cc2)NO1
InChIInChI=1S/C10H9BrN4O/c11-8-3-1-7(2-4-8)10-5-9(16-14-10)6-13-15-12/h1-5,9,14H,6H2
InChIKeyYPIUYQILNFIJPT-UHFFFAOYSA-N
MW281.11 g/mol
LogP3.00
Rot. Bonds3

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

5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 90765491) has the molecular formula C10H9BrN4O and a molecular weight of 281.11 g/mol. Its IUPAC name is 5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole
PubChem CID90765491
Molecular FormulaC10H9BrN4O
Molecular Weight281.11 g/mol
Exact Mass280.00
IUPAC Name5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole
SMILES[N-]=[N+]=NCC1C=C(c2ccc(Br)cc2)NO1
InChIInChI=1S/C10H9BrN4O/c11-8-3-1-7(2-4-8)10-5-9(16-14-10)6-13-15-12/h1-5,9,14H,6H2
InChIKeyYPIUYQILNFIJPT-UHFFFAOYSA-N
XLogP3.00
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(Azidomethyl)-3-(4-bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazole
CID 91019015
[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 91287687
3-(4-bromo-3-fluorophenyl)-N-methyl-2,5-dihydro-1,2-oxazol-5-amine
CID 91483603
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 56982022
6-(2-Aminoethoxyamino)-6-(4-bromophenyl)hex-5-enenitrile
CID 56990404
3-(2-Bromophenyl)-2,5-dihydro-1,2-oxazole
CID 57022367
3-(3-Bromophenyl)-2,5-dihydro-1,2-oxazole
CID 57092526
3-(4-Bromophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57234817
[(5R)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 57282287
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 57286034
1-(4-bromophenyl)-N-propan-2-yloxymethanamine
CID 58262331
N-(2-aminoethoxy)-1-(4-bromophenyl)-5-methoxypent-1-en-1-amine
CID 90749378

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole (CID 90765491) is 5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole is [N-]=[N+]=NCC1C=C(c2ccc(Br)cc2)NO1.
What is the InChIKey of 5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is YPIUYQILNFIJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O/c11-8-3-1-7(2-4-8)10-5-9(16-14-10)6-13-15-12/h1-5,9,14H,6H2.
What are the key properties of 5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole?
5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 281.11 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 90765491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).