7-bromo-2H-azepine

C6H6BrN — CID 156769626

IUPAC7-bromo-2H-azepine
SMILESBrC1=NCC=CC=C1
InChIInChI=1S/C6H6BrN/c7-6-4-2-1-3-5-8-6/h1-4H,5H2
InChIKeyFDIYAFHFUXQTDZ-UHFFFAOYSA-N
MW172.03 g/mol
LogP1.91
Rot. Bonds

About 7-bromo-2H-azepine

7-bromo-2H-azepine (PubChem CID 156769626) has the molecular formula C6H6BrN and a molecular weight of 172.03 g/mol. Its IUPAC name is 7-bromo-2H-azepine.

Molecular Properties

Compound Name7-bromo-2H-azepine
PubChem CID156769626
Molecular FormulaC6H6BrN
Molecular Weight172.03 g/mol
Exact Mass170.97
IUPAC Name7-bromo-2H-azepine
SMILESBrC1=NCC=CC=C1
InChIInChI=1S/C6H6BrN/c7-6-4-2-1-3-5-8-6/h1-4H,5H2
InChIKeyFDIYAFHFUXQTDZ-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2H-azepine?
The IUPAC name of 7-bromo-2H-azepine (CID 156769626) is 7-bromo-2H-azepine.
What is the SMILES notation for 7-bromo-2H-azepine?
The canonical SMILES for 7-bromo-2H-azepine is BrC1=NCC=CC=C1.
What is the InChIKey of 7-bromo-2H-azepine?
The InChIKey is FDIYAFHFUXQTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN/c7-6-4-2-1-3-5-8-6/h1-4H,5H2.
What are the key properties of 7-bromo-2H-azepine?
7-bromo-2H-azepine has a molecular weight of 172.03 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2H-azepine is sourced from PubChem (CID 156769626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).