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

C7H3BrClNO2 — CID 21749

IUPAC6-bromo-5-chloro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(Br)cc2o1
InChIInChI=1S/C7H3BrClNO2/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,(H,10,11)
InChIKeyKVAWWXSLBDVXHJ-UHFFFAOYSA-N
MW248.46 g/mol
LogP2.54
Rot. Bonds

About 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one

6-bromo-5-chloro-3H-1,3-benzoxazol-2-one (PubChem CID 21749) has the molecular formula C7H3BrClNO2 and a molecular weight of 248.46 g/mol. Its IUPAC name is 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-bromo-5-chloro-3H-1,3-benzoxazol-2-one
PubChem CID21749
Molecular FormulaC7H3BrClNO2
Molecular Weight248.46 g/mol
Exact Mass246.90
IUPAC Name6-bromo-5-chloro-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Cl)c(Br)cc2o1
InChIInChI=1S/C7H3BrClNO2/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,(H,10,11)
InChIKeyKVAWWXSLBDVXHJ-UHFFFAOYSA-N
XLogP2.54
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one (CID 21749) is 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(Cl)c(Br)cc2o1.
What is the InChIKey of 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one?
The InChIKey is KVAWWXSLBDVXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNO2/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,(H,10,11).
What are the key properties of 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one?
6-bromo-5-chloro-3H-1,3-benzoxazol-2-one has a molecular weight of 248.46 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-chloro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 21749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).