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

C10H9BrN4O — CID 91176762

IUPAC4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole
SMILES[N-]=[N+]=NCC1=C(c2ccc(Br)cc2)NOC1
InChIInChI=1S/C10H9BrN4O/c11-9-3-1-7(2-4-9)10-8(5-13-15-12)6-16-14-10/h1-4,14H,5-6H2
InChIKeyGMCQGJNVFZWGAZ-UHFFFAOYSA-N
MW281.11 g/mol
LogP3.01
Rot. Bonds3

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

4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 91176762) has the molecular formula C10H9BrN4O and a molecular weight of 281.11 g/mol. Its IUPAC name is 4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole
PubChem CID91176762
Molecular FormulaC10H9BrN4O
Molecular Weight281.11 g/mol
Exact Mass280.00
IUPAC Name4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole
SMILES[N-]=[N+]=NCC1=C(c2ccc(Br)cc2)NOC1
InChIInChI=1S/C10H9BrN4O/c11-9-3-1-7(2-4-9)10-8(5-13-15-12)6-16-14-10/h1-4,14H,5-6H2
InChIKeyGMCQGJNVFZWGAZ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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

(Z)-3-azido-3-(4-bromophenyl)prop-2-en-1-ol
CID 101242057
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
(S)-N-(1-(4-bromophenyl)ethyl)-O-ethylhydroxylamine
CID 163358813
1-(4-bromophenyl)-N-methoxyethenamine
CID 56995875
3-(2-Bromophenyl)-2,5-dihydro-1,2-oxazole
CID 57022367
3-(3-Bromophenyl)-2,5-dihydro-1,2-oxazole
CID 57092526
Butyl-[(3-phenyl-2,5-dihydro-1,2-oxazol-4-yl)methyl]diazene
CID 57172010
3-(4-Bromophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57234817
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 57286034
5-(Azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole
CID 90765491

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole (CID 91176762) is 4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole is [N-]=[N+]=NCC1=C(c2ccc(Br)cc2)NOC1.
What is the InChIKey of 4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is GMCQGJNVFZWGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O/c11-9-3-1-7(2-4-9)10-8(5-13-15-12)6-16-14-10/h1-4,14H,5-6H2.
What are the key properties of 4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole?
4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 281.11 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91176762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).