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

C10H9Br2NO — CID 102568571

IUPAC5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole
SMILESBrCC1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C10H9Br2NO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2
InChIKeyXROJCYFOVGWWTL-UHFFFAOYSA-N
MW319.00 g/mol
LogP3.34
Rot. Bonds2

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

5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 102568571) has the molecular formula C10H9Br2NO and a molecular weight of 319.00 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole
PubChem CID102568571
Molecular FormulaC10H9Br2NO
Molecular Weight319.00 g/mol
Exact Mass316.91
IUPAC Name5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole
SMILESBrCC1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C10H9Br2NO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2
InChIKeyXROJCYFOVGWWTL-UHFFFAOYSA-N
XLogP3.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.00
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(Bromomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12384704
(Z)-2-bromo-1-(4-bromophenyl)-N-methoxyethanimine
CID 10902866
(NZ)-N-[2-bromo-1-(4-bromophenyl)ethylidene]hydroxylamine
CID 11208597
3-(4-Bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole
CID 15121531
5-Isoxazolol, 3-(4-bromophenyl)-4,5-dihydro-5-(trifluoromethyl)-
CID 10542944
5-(Bromomethyl)-3-(3-fluorophenyl)-4,5-dihydroisoxazole
CID 102568556
5-(Bromomethyl)-3-(4-fluorophenyl)-4,5-dihydroisoxazole
CID 102568557
3,5-Bis(4-bromophenyl)-4,5-dihydroisoxazole
CID 42962319
(NZ)-N-[2,2-dibromo-1-(4-bromophenyl)ethylidene]hydroxylamine
CID 10690627
5-(4-Bromophenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 11358545
(E)-1-(4-bromophenyl)-N-methoxyethanimine
CID 52540036
5-(Azidomethyl)-3-(4-bromo-3-fluorophenyl)-4,5-dihydroisoxazole
CID 17954492

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole (CID 102568571) is 5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole is BrCC1CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of 5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is XROJCYFOVGWWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2NO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2.
What are the key properties of 5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole?
5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 319.00 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 102568571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).