3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline

C12H12BrN3O — CID 114476346

IUPAC3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline
SMILESCc1ncc(Oc2c(N)cccc2Br)nc1C
InChIInChI=1S/C12H12BrN3O/c1-7-8(2)16-11(6-15-7)17-12-9(13)4-3-5-10(12)14/h3-6H,14H2,1-2H3
InChIKeyBFSIOXLDVQFREL-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.23
Rot. Bonds2

About 3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline

3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline (PubChem CID 114476346) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline.

Molecular Properties

Compound Name3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline
PubChem CID114476346
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline
SMILESCc1ncc(Oc2c(N)cccc2Br)nc1C
InChIInChI=1S/C12H12BrN3O/c1-7-8(2)16-11(6-15-7)17-12-9(13)4-3-5-10(12)14/h3-6H,14H2,1-2H3
InChIKeyBFSIOXLDVQFREL-UHFFFAOYSA-N
XLogP3.23
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline?
The IUPAC name of 3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline (CID 114476346) is 3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline.
What is the SMILES notation for 3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline?
The canonical SMILES for 3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline is Cc1ncc(Oc2c(N)cccc2Br)nc1C.
What is the InChIKey of 3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline?
The InChIKey is BFSIOXLDVQFREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-7-8(2)16-11(6-15-7)17-12-9(13)4-3-5-10(12)14/h3-6H,14H2,1-2H3.
What are the key properties of 3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline?
3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline has a molecular weight of 294.15 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(5,6-dimethylpyrazin-2-yl)oxyaniline is sourced from PubChem (CID 114476346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).