5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one

C10H8BrNO3 — CID 134432276

IUPAC5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one
SMILESO=c1cc(-c2ccc(CO)c(Br)c2)o[nH]1
InChIInChI=1S/C10H8BrNO3/c11-8-3-6(1-2-7(8)5-13)9-4-10(14)12-15-9/h1-4,13H,5H2,(H,12,14)
InChIKeyGGRBIPQINDLMPC-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.89
Rot. Bonds2

About 5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one

5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one (PubChem CID 134432276) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one
PubChem CID134432276
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one
SMILESO=c1cc(-c2ccc(CO)c(Br)c2)o[nH]1
InChIInChI=1S/C10H8BrNO3/c11-8-3-6(1-2-7(8)5-13)9-4-10(14)12-15-9/h1-4,13H,5H2,(H,12,14)
InChIKeyGGRBIPQINDLMPC-UHFFFAOYSA-N
XLogP1.89
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one (CID 134432276) is 5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one is O=c1cc(-c2ccc(CO)c(Br)c2)o[nH]1.
What is the InChIKey of 5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one?
The InChIKey is GGRBIPQINDLMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-8-3-6(1-2-7(8)5-13)9-4-10(14)12-15-9/h1-4,13H,5H2,(H,12,14).
What are the key properties of 5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one?
5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one has a molecular weight of 270.08 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-(hydroxymethyl)phenyl]-1,2-oxazol-3-one is sourced from PubChem (CID 134432276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).