2-(chloromethyl)-4H-azepine

C7H8ClN — CID 156831517

IUPAC2-(chloromethyl)-4H-azepine
SMILESClCC1=CCC=CC=N1
InChIInChI=1S/C7H8ClN/c8-6-7-4-2-1-3-5-9-7/h1,3-5H,2,6H2
InChIKeyQOYWAWOMTMHAME-UHFFFAOYSA-N
MW141.60 g/mol
LogP2.14
Rot. Bonds1

About 2-(chloromethyl)-4H-azepine

2-(chloromethyl)-4H-azepine (PubChem CID 156831517) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 2-(chloromethyl)-4H-azepine.

Molecular Properties

Compound Name2-(chloromethyl)-4H-azepine
PubChem CID156831517
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name2-(chloromethyl)-4H-azepine
SMILESClCC1=CCC=CC=N1
InChIInChI=1S/C7H8ClN/c8-6-7-4-2-1-3-5-9-7/h1,3-5H,2,6H2
InChIKeyQOYWAWOMTMHAME-UHFFFAOYSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.60
LogP ≤ 52.14
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 2-(chloromethyl)-4H-azepine?
The IUPAC name of 2-(chloromethyl)-4H-azepine (CID 156831517) is 2-(chloromethyl)-4H-azepine.
What is the SMILES notation for 2-(chloromethyl)-4H-azepine?
The canonical SMILES for 2-(chloromethyl)-4H-azepine is ClCC1=CCC=CC=N1.
What is the InChIKey of 2-(chloromethyl)-4H-azepine?
The InChIKey is QOYWAWOMTMHAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN/c8-6-7-4-2-1-3-5-9-7/h1,3-5H,2,6H2.
What are the key properties of 2-(chloromethyl)-4H-azepine?
2-(chloromethyl)-4H-azepine has a molecular weight of 141.60 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4H-azepine is sourced from PubChem (CID 156831517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).