5-bromo-3H-1,3-benzoxazol-2-one

C7H4BrNO2 — CID 26853

IUPAC5-bromo-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Br)ccc2o1
InChIInChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKeyDMHTZWJRUUOALC-UHFFFAOYSA-N
MW214.02 g/mol
LogP1.88
Rot. Bonds

About 5-bromo-3H-1,3-benzoxazol-2-one

5-bromo-3H-1,3-benzoxazol-2-one (PubChem CID 26853) has the molecular formula C7H4BrNO2 and a molecular weight of 214.02 g/mol. Its IUPAC name is 5-bromo-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-bromo-3H-1,3-benzoxazol-2-one
PubChem CID26853
Molecular FormulaC7H4BrNO2
Molecular Weight214.02 g/mol
Exact Mass212.94
IUPAC Name5-bromo-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Br)ccc2o1
InChIInChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKeyDMHTZWJRUUOALC-UHFFFAOYSA-N
XLogP1.88
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.02
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2(3H)-Benzoxazolone
CID 6043
6-Bromo-2(3H)-benzoxazolone
CID 29859
5-Amino-2,3-dihydro-1,3-benzoxazol-2-one
CID 26856
5-Fluoro-2(3H)-benzoxazolone
CID 287208
Ethyl 6-bromo-2-oxo-3(2H)-benzoxazolecarboxylate
CID 52955
6-Bromo-3-methyl-1,3-benzoxazol-2(3H)-one
CID 379590
5-bromo-3-methyl-3H-benzooxazol-2-one
CID 337469
2(3H)-Benzoxazolone, 3-acetyl-5-bromo-
CID 51835
2-Benzoxazolinone, 5,7-dibromo-
CID 21607
7-Amino-2(3H)-benzoxazolone
CID 11147814
6-Iodo-2,3-dihydro-1,3-benzoxazol-2-one
CID 12032371
6-Fluoro-1,3-benzoxazol-2(3H)-one
CID 14457358

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-bromo-3H-1,3-benzoxazol-2-one (CID 26853) is 5-bromo-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-bromo-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-bromo-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-3H-1,3-benzoxazol-2-one?
The InChIKey is DMHTZWJRUUOALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10).
What are the key properties of 5-bromo-3H-1,3-benzoxazol-2-one?
5-bromo-3H-1,3-benzoxazol-2-one has a molecular weight of 214.02 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 26853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).