6-bromo-N-methyl-1,2-benzoxazol-3-amine

C8H7BrN2O — CID 84690903

IUPAC6-bromo-N-methyl-1,2-benzoxazol-3-amine
SMILESCNc1noc2cc(Br)ccc12
InChIInChI=1S/C8H7BrN2O/c1-10-8-6-3-2-5(9)4-7(6)12-11-8/h2-4H,1H3,(H,10,11)
InChIKeyXITKVJLOCYQVJQ-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.63
Rot. Bonds1

About 6-bromo-N-methyl-1,2-benzoxazol-3-amine

6-bromo-N-methyl-1,2-benzoxazol-3-amine (PubChem CID 84690903) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 6-bromo-N-methyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-bromo-N-methyl-1,2-benzoxazol-3-amine
PubChem CID84690903
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name6-bromo-N-methyl-1,2-benzoxazol-3-amine
SMILESCNc1noc2cc(Br)ccc12
InChIInChI=1S/C8H7BrN2O/c1-10-8-6-3-2-5(9)4-7(6)12-11-8/h2-4H,1H3,(H,10,11)
InChIKeyXITKVJLOCYQVJQ-UHFFFAOYSA-N
XLogP2.63
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-methyl-1,2-benzoxazol-3-amine?
The IUPAC name of 6-bromo-N-methyl-1,2-benzoxazol-3-amine (CID 84690903) is 6-bromo-N-methyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-bromo-N-methyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-bromo-N-methyl-1,2-benzoxazol-3-amine is CNc1noc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-N-methyl-1,2-benzoxazol-3-amine?
The InChIKey is XITKVJLOCYQVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-10-8-6-3-2-5(9)4-7(6)12-11-8/h2-4H,1H3,(H,10,11).
What are the key properties of 6-bromo-N-methyl-1,2-benzoxazol-3-amine?
6-bromo-N-methyl-1,2-benzoxazol-3-amine has a molecular weight of 227.06 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-methyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 84690903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).