6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine

C9H11BrN2 — CID 91118227

IUPAC6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine
SMILESBrC1=CC2=NCCN=C2CCC1
InChIInChI=1S/C9H11BrN2/c10-7-2-1-3-8-9(6-7)12-5-4-11-8/h6H,1-5H2
InChIKeyFOOXPFXIUZIXPH-UHFFFAOYSA-N
MW227.10 g/mol
LogP2.34
Rot. Bonds

About 6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine

6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine (PubChem CID 91118227) has the molecular formula C9H11BrN2 and a molecular weight of 227.10 g/mol. Its IUPAC name is 6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine.

Molecular Properties

Compound Name6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine
PubChem CID91118227
Molecular FormulaC9H11BrN2
Molecular Weight227.10 g/mol
Exact Mass226.01
IUPAC Name6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine
SMILESBrC1=CC2=NCCN=C2CCC1
InChIInChI=1S/C9H11BrN2/c10-7-2-1-3-8-9(6-7)12-5-4-11-8/h6H,1-5H2
InChIKeyFOOXPFXIUZIXPH-UHFFFAOYSA-N
XLogP2.34
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine
CID 90787223

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine?
The IUPAC name of 6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine (CID 91118227) is 6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine.
What is the SMILES notation for 6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine?
The canonical SMILES for 6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine is BrC1=CC2=NCCN=C2CCC1.
What is the InChIKey of 6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine?
The InChIKey is FOOXPFXIUZIXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2/c10-7-2-1-3-8-9(6-7)12-5-4-11-8/h6H,1-5H2.
What are the key properties of 6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine?
6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine has a molecular weight of 227.10 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazine is sourced from PubChem (CID 91118227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).