7-(bromomethyl)-3H-azepine

C7H8BrN — CID 165126931

IUPAC7-(bromomethyl)-3H-azepine
SMILESBrCC1=CC=CCC=N1
InChIInChI=1S/C7H8BrN/c8-6-7-4-2-1-3-5-9-7/h1-2,4-5H,3,6H2
InChIKeyPIJHDWSZECTDLQ-UHFFFAOYSA-N
MW186.05 g/mol
LogP2.30
Rot. Bonds1

About 7-(bromomethyl)-3H-azepine

7-(bromomethyl)-3H-azepine (PubChem CID 165126931) has the molecular formula C7H8BrN and a molecular weight of 186.05 g/mol. Its IUPAC name is 7-(bromomethyl)-3H-azepine.

Molecular Properties

Compound Name7-(bromomethyl)-3H-azepine
PubChem CID165126931
Molecular FormulaC7H8BrN
Molecular Weight186.05 g/mol
Exact Mass184.98
IUPAC Name7-(bromomethyl)-3H-azepine
SMILESBrCC1=CC=CCC=N1
InChIInChI=1S/C7H8BrN/c8-6-7-4-2-1-3-5-9-7/h1-2,4-5H,3,6H2
InChIKeyPIJHDWSZECTDLQ-UHFFFAOYSA-N
XLogP2.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.05
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-3H-azepine?
The IUPAC name of 7-(bromomethyl)-3H-azepine (CID 165126931) is 7-(bromomethyl)-3H-azepine.
What is the SMILES notation for 7-(bromomethyl)-3H-azepine?
The canonical SMILES for 7-(bromomethyl)-3H-azepine is BrCC1=CC=CCC=N1.
What is the InChIKey of 7-(bromomethyl)-3H-azepine?
The InChIKey is PIJHDWSZECTDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN/c8-6-7-4-2-1-3-5-9-7/h1-2,4-5H,3,6H2.
What are the key properties of 7-(bromomethyl)-3H-azepine?
7-(bromomethyl)-3H-azepine has a molecular weight of 186.05 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-3H-azepine is sourced from PubChem (CID 165126931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).