7-bromo-1,3-benzoxazole

C7H4BrNO — CID 53408472

IUPAC7-bromo-1,3-benzoxazole
SMILESBrc1cccc2ncoc12
InChIInChI=1S/C7H4BrNO/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H
InChIKeyIGYSQBXPJOGYML-UHFFFAOYSA-N
MW198.02 g/mol
LogP2.59
Rot. Bonds

About 7-bromo-1,3-benzoxazole

7-bromo-1,3-benzoxazole (PubChem CID 53408472) has the molecular formula C7H4BrNO and a molecular weight of 198.02 g/mol. Its IUPAC name is 7-bromo-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-1,3-benzoxazole
PubChem CID53408472
Molecular FormulaC7H4BrNO
Molecular Weight198.02 g/mol
Exact Mass196.95
IUPAC Name7-bromo-1,3-benzoxazole
SMILESBrc1cccc2ncoc12
InChIInChI=1S/C7H4BrNO/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H
InChIKeyIGYSQBXPJOGYML-UHFFFAOYSA-N
XLogP2.59
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.02
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3-benzoxazole?
The IUPAC name of 7-bromo-1,3-benzoxazole (CID 53408472) is 7-bromo-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-1,3-benzoxazole?
The canonical SMILES for 7-bromo-1,3-benzoxazole is Brc1cccc2ncoc12.
What is the InChIKey of 7-bromo-1,3-benzoxazole?
The InChIKey is IGYSQBXPJOGYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H.
What are the key properties of 7-bromo-1,3-benzoxazole?
7-bromo-1,3-benzoxazole has a molecular weight of 198.02 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3-benzoxazole is sourced from PubChem (CID 53408472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).