3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine

C10H11BrN2 — CID 123704078

IUPAC3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine
SMILESCC1C=CN2C=C(Br)N=CC2=CC1
InChIInChI=1S/C10H11BrN2/c1-8-2-3-9-6-12-10(11)7-13(9)5-4-8/h3-8H,2H2,1H3
InChIKeyXYCUWJNDGBKKQW-UHFFFAOYSA-N
MW239.12 g/mol
LogP3.00
Rot. Bonds

About 3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine

3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine (PubChem CID 123704078) has the molecular formula C10H11BrN2 and a molecular weight of 239.12 g/mol. Its IUPAC name is 3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine.

Molecular Properties

Compound Name3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine
PubChem CID123704078
Molecular FormulaC10H11BrN2
Molecular Weight239.12 g/mol
Exact Mass238.01
IUPAC Name3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine
SMILESCC1C=CN2C=C(Br)N=CC2=CC1
InChIInChI=1S/C10H11BrN2/c1-8-2-3-9-6-12-10(11)7-13(9)5-4-8/h3-8H,2H2,1H3
InChIKeyXYCUWJNDGBKKQW-UHFFFAOYSA-N
XLogP3.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine?
The IUPAC name of 3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine (CID 123704078) is 3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine.
What is the SMILES notation for 3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine?
The canonical SMILES for 3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine is CC1C=CN2C=C(Br)N=CC2=CC1.
What is the InChIKey of 3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine?
The InChIKey is XYCUWJNDGBKKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2/c1-8-2-3-9-6-12-10(11)7-13(9)5-4-8/h3-8H,2H2,1H3.
What are the key properties of 3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine?
3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine has a molecular weight of 239.12 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-methyl-8,9-dihydropyrazino[1,2-a]azepine is sourced from PubChem (CID 123704078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).