6-bromo-3H-azepine

C6H6BrN — CID 178139182

IUPAC6-bromo-3H-azepine
SMILESBrC1=CN=CCC=C1
InChIInChI=1S/C6H6BrN/c7-6-3-1-2-4-8-5-6/h1,3-5H,2H2
InChIKeyBCCQMSDLJXUMST-UHFFFAOYSA-N
MW172.03 g/mol
LogP2.25
Rot. Bonds

About 6-bromo-3H-azepine

6-bromo-3H-azepine (PubChem CID 178139182) has the molecular formula C6H6BrN and a molecular weight of 172.03 g/mol. Its IUPAC name is 6-bromo-3H-azepine.

Molecular Properties

Compound Name6-bromo-3H-azepine
PubChem CID178139182
Molecular FormulaC6H6BrN
Molecular Weight172.03 g/mol
Exact Mass170.97
IUPAC Name6-bromo-3H-azepine
SMILESBrC1=CN=CCC=C1
InChIInChI=1S/C6H6BrN/c7-6-3-1-2-4-8-5-6/h1,3-5H,2H2
InChIKeyBCCQMSDLJXUMST-UHFFFAOYSA-N
XLogP2.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3H-Azepine
CID 21672373
2-deuterio-3H-azepine
CID 56631948
6-bromo-2-chloro-3H-azepine
CID 68289345
7-bromo-3H-azepine
CID 90844554
N-[(1E,3E)-2-bromohexa-1,3-dienyl]ethanimine
CID 145324666
2,4-dideuterio-3H-azepine
CID 152115294
6-bromo-4H-azepine
CID 155180597
3H-azepine;hydron
CID 174627618
6-bromo-3H-azepine;ethane
CID 178139181

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3H-azepine?
The IUPAC name of 6-bromo-3H-azepine (CID 178139182) is 6-bromo-3H-azepine.
What is the SMILES notation for 6-bromo-3H-azepine?
The canonical SMILES for 6-bromo-3H-azepine is BrC1=CN=CCC=C1.
What is the InChIKey of 6-bromo-3H-azepine?
The InChIKey is BCCQMSDLJXUMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN/c7-6-3-1-2-4-8-5-6/h1,3-5H,2H2.
What are the key properties of 6-bromo-3H-azepine?
6-bromo-3H-azepine has a molecular weight of 172.03 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3H-azepine is sourced from PubChem (CID 178139182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).