5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one

C9H8BrNO3 — CID 169260396

IUPAC5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(Br)cc2n1CCO
InChIInChI=1S/C9H8BrNO3/c10-6-1-2-8-7(5-6)11(3-4-12)9(13)14-8/h1-2,5,12H,3-4H2
InChIKeyPTIWCGDOWPDIKE-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.35
Rot. Bonds2

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

5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one (PubChem CID 169260396) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
PubChem CID169260396
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(Br)cc2n1CCO
InChIInChI=1S/C9H8BrNO3/c10-6-1-2-8-7(5-6)11(3-4-12)9(13)14-8/h1-2,5,12H,3-4H2
InChIKeyPTIWCGDOWPDIKE-UHFFFAOYSA-N
XLogP1.35
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 118253847
ethyl 3-[2-(5-bromo-2-oxo-1,3-benzoxazol-3-yl)ethoxy]propanoate
CID 177200529
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
3-ethyl-5-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357274
3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one
CID 79783341
3-[3-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 55915280
4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 135316281
3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazine-2,4-dione
CID 10082863
3-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 83756696
6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one
CID 23908562
2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one
CID 158105119

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one (CID 169260396) is 5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one is O=c1oc2ccc(Br)cc2n1CCO.
What is the InChIKey of 5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one?
The InChIKey is PTIWCGDOWPDIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c10-6-1-2-8-7(5-6)11(3-4-12)9(13)14-8/h1-2,5,12H,3-4H2.
What are the key properties of 5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one?
5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one has a molecular weight of 258.07 g/mol, XLogP of 1.35, 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-hydroxyethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 169260396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).