6-bromo-7-ethyl-1,2-benzoxazole

C9H8BrNO — CID 130064075

IUPAC6-bromo-7-ethyl-1,2-benzoxazole
SMILESCCc1c(Br)ccc2cnoc12
InChIInChI=1S/C9H8BrNO/c1-2-7-8(10)4-3-6-5-11-12-9(6)7/h3-5H,2H2,1H3
InChIKeyQIYNDWOSUSZSMX-UHFFFAOYSA-N
MW226.07 g/mol
LogP3.15
Rot. Bonds1

About 6-bromo-7-ethyl-1,2-benzoxazole

6-bromo-7-ethyl-1,2-benzoxazole (PubChem CID 130064075) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 6-bromo-7-ethyl-1,2-benzoxazole.

Molecular Properties

Compound Name6-bromo-7-ethyl-1,2-benzoxazole
PubChem CID130064075
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name6-bromo-7-ethyl-1,2-benzoxazole
SMILESCCc1c(Br)ccc2cnoc12
InChIInChI=1S/C9H8BrNO/c1-2-7-8(10)4-3-6-5-11-12-9(6)7/h3-5H,2H2,1H3
InChIKeyQIYNDWOSUSZSMX-UHFFFAOYSA-N
XLogP3.15
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-ethyl-1,2-benzoxazole?
The IUPAC name of 6-bromo-7-ethyl-1,2-benzoxazole (CID 130064075) is 6-bromo-7-ethyl-1,2-benzoxazole.
What is the SMILES notation for 6-bromo-7-ethyl-1,2-benzoxazole?
The canonical SMILES for 6-bromo-7-ethyl-1,2-benzoxazole is CCc1c(Br)ccc2cnoc12.
What is the InChIKey of 6-bromo-7-ethyl-1,2-benzoxazole?
The InChIKey is QIYNDWOSUSZSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-2-7-8(10)4-3-6-5-11-12-9(6)7/h3-5H,2H2,1H3.
What are the key properties of 6-bromo-7-ethyl-1,2-benzoxazole?
6-bromo-7-ethyl-1,2-benzoxazole has a molecular weight of 226.07 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-ethyl-1,2-benzoxazole is sourced from PubChem (CID 130064075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).