5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one

C11H12BrNO3 — CID 118253847

IUPAC5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
SMILESCC(C)(O)Cn1c(=O)oc2ccc(Br)cc21
InChIInChI=1S/C11H12BrNO3/c1-11(2,15)6-13-8-5-7(12)3-4-9(8)16-10(13)14/h3-5,15H,6H2,1-2H3
InChIKeyJTHLQOBIEQAWSZ-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.13
Rot. Bonds2

About 5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one

5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one (PubChem CID 118253847) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
PubChem CID118253847
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
SMILESCC(C)(O)Cn1c(=O)oc2ccc(Br)cc21
InChIInChI=1S/C11H12BrNO3/c1-11(2,15)6-13-8-5-7(12)3-4-9(8)16-10(13)14/h3-5,15H,6H2,1-2H3
InChIKeyJTHLQOBIEQAWSZ-UHFFFAOYSA-N
XLogP2.13
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 134527821
5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
CID 169260396
5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one
CID 118259006
ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate
CID 177200529
3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one
CID 79783341
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 135316281
5-tert-butyl-3-(cyclopropylmethyl)-1,3-benzoxazol-2-one
CID 118259001
(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium
CID 6989964
3-ethyl-5-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357274
tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate
CID 126649441
tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate
CID 36697542

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one (CID 118253847) is 5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one is CC(C)(O)Cn1c(=O)oc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one?
The InChIKey is JTHLQOBIEQAWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-11(2,15)6-13-8-5-7(12)3-4-9(8)16-10(13)14/h3-5,15H,6H2,1-2H3.
What are the key properties of 5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one?
5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one has a molecular weight of 286.12 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 118253847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).