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

C12H12BrNO2 — CID 67515312

IUPAC3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one
SMILESCc1ccc(C2=NOC(C)(C)C2=O)cc1Br
InChIInChI=1S/C12H12BrNO2/c1-7-4-5-8(6-9(7)13)10-11(15)12(2,3)16-14-10/h4-6H,1-3H3
InChIKeyIEHSNFSFJHESND-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.84
Rot. Bonds1

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

3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one (PubChem CID 67515312) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one
PubChem CID67515312
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one
SMILESCc1ccc(C2=NOC(C)(C)C2=O)cc1Br
InChIInChI=1S/C12H12BrNO2/c1-7-4-5-8(6-9(7)13)10-11(15)12(2,3)16-14-10/h4-6H,1-3H3
InChIKeyIEHSNFSFJHESND-UHFFFAOYSA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one (CID 67515312) is 3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one is Cc1ccc(C2=NOC(C)(C)C2=O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one?
The InChIKey is IEHSNFSFJHESND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-7-4-5-8(6-9(7)13)10-11(15)12(2,3)16-14-10/h4-6H,1-3H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one?
3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one has a molecular weight of 282.14 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-5,5-dimethyl-1,2-oxazol-4-one is sourced from PubChem (CID 67515312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).