3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one

C11H10BrNO2 — CID 140933950

IUPAC3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one
SMILESCC1(C)ON=C(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C11H10BrNO2/c1-11(2)10(14)9(13-15-11)7-3-5-8(12)6-4-7/h3-6H,1-2H3
InChIKeyXDISIZHDLXAAOM-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.53
Rot. Bonds1

About 3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one

3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one (PubChem CID 140933950) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one
PubChem CID140933950
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one
SMILESCC1(C)ON=C(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C11H10BrNO2/c1-11(2)10(14)9(13-15-11)7-3-5-8(12)6-4-7/h3-6H,1-2H3
InChIKeyXDISIZHDLXAAOM-UHFFFAOYSA-N
XLogP2.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4(5H)-Isoxazolone, 5,5-dimethyl-3-phenyl-
CID 786761
3-Phenyl-1-oxa-2-azaspiro[4.5]dec-2-en-4-one
CID 828243
3-(4-Bromophenyl)-1,2-oxazol-5(4H)-one
CID 53425225
(1Z)-1-(4-bromophenyl)-1-hydroxyiminopropan-2-one
CID 6405350
Ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 166447280
3-(4-Bromo-2-fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 75360747
(5R)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 95658993
(5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 95658994
3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 102725041
3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one
CID 114763746
(4S)-4-benzyl-3-(4-bromophenyl)-4-fluoro-1,2-oxazol-5-one
CID 132604111
3-Phenyl-1-oxa-2-azaspiro[4.4]non-2-en-4-one
CID 5337659

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one?
The IUPAC name of 3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one (CID 140933950) is 3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one?
The canonical SMILES for 3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one is CC1(C)ON=C(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one?
The InChIKey is XDISIZHDLXAAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-11(2)10(14)9(13-15-11)7-3-5-8(12)6-4-7/h3-6H,1-2H3.
What are the key properties of 3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one?
3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one has a molecular weight of 268.11 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5,5-dimethyl-1,2-oxazol-4-one is sourced from PubChem (CID 140933950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).