2-bromo-1H-azepine

C6H6BrN — CID 67318768

IUPAC2-bromo-1H-azepine
SMILESBrC1=CC=CC=CN1
InChIInChI=1S/C6H6BrN/c7-6-4-2-1-3-5-8-6/h1-5,8H
InChIKeyJZMMZXDSJLGJFD-UHFFFAOYSA-N
MW172.03 g/mol
LogP1.90
Rot. Bonds

About 2-bromo-1H-azepine

2-bromo-1H-azepine (PubChem CID 67318768) has the molecular formula C6H6BrN and a molecular weight of 172.03 g/mol. Its IUPAC name is 2-bromo-1H-azepine.

Molecular Properties

Compound Name2-bromo-1H-azepine
PubChem CID67318768
Molecular FormulaC6H6BrN
Molecular Weight172.03 g/mol
Exact Mass170.97
IUPAC Name2-bromo-1H-azepine
SMILESBrC1=CC=CC=CN1
InChIInChI=1S/C6H6BrN/c7-6-4-2-1-3-5-8-6/h1-5,8H
InChIKeyJZMMZXDSJLGJFD-UHFFFAOYSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1H-Azepine
CID 6451476
2-Bromodihydropyridine
CID 17887846
Azepine hydrochloride
CID 21217626
Azepine hydrobromide
CID 67760915
Azepin-3-d
CID 129824487
3-fluoro-1H-azepine
CID 86231520
4-fluoro-1H-azepine
CID 149758391
2-fluoro-1H-azepine
CID 151561211
4-Bromo-1,2-dihydropyridine
CID 420930
3-Bromo-1,2-dihydropyridine
CID 19045887
azane;1H-azepine
CID 21395141
6-Bromo-1,2-dihydropyridine
CID 22318844

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1H-azepine?
The IUPAC name of 2-bromo-1H-azepine (CID 67318768) is 2-bromo-1H-azepine.
What is the SMILES notation for 2-bromo-1H-azepine?
The canonical SMILES for 2-bromo-1H-azepine is BrC1=CC=CC=CN1.
What is the InChIKey of 2-bromo-1H-azepine?
The InChIKey is JZMMZXDSJLGJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN/c7-6-4-2-1-3-5-8-6/h1-5,8H.
What are the key properties of 2-bromo-1H-azepine?
2-bromo-1H-azepine has a molecular weight of 172.03 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1H-azepine is sourced from PubChem (CID 67318768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).