6-chloro-3H-azepine

C6H6ClN — CID 123518632

IUPAC6-chloro-3H-azepine
SMILESClC1=CN=CCC=C1
InChIInChI=1S/C6H6ClN/c7-6-3-1-2-4-8-5-6/h1,3-5H,2H2
InChIKeyGSBXWTZXPWFUAY-UHFFFAOYSA-N
MW127.57 g/mol
LogP2.10
Rot. Bonds

About 6-chloro-3H-azepine

6-chloro-3H-azepine (PubChem CID 123518632) has the molecular formula C6H6ClN and a molecular weight of 127.57 g/mol. Its IUPAC name is 6-chloro-3H-azepine.

Molecular Properties

Compound Name6-chloro-3H-azepine
PubChem CID123518632
Molecular FormulaC6H6ClN
Molecular Weight127.57 g/mol
Exact Mass127.02
IUPAC Name6-chloro-3H-azepine
SMILESClC1=CN=CCC=C1
InChIInChI=1S/C6H6ClN/c7-6-3-1-2-4-8-5-6/h1,3-5H,2H2
InChIKeyGSBXWTZXPWFUAY-UHFFFAOYSA-N
XLogP2.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.57
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-chloro-3H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3H-azepine?
The IUPAC name of 6-chloro-3H-azepine (CID 123518632) is 6-chloro-3H-azepine.
What is the SMILES notation for 6-chloro-3H-azepine?
The canonical SMILES for 6-chloro-3H-azepine is ClC1=CN=CCC=C1.
What is the InChIKey of 6-chloro-3H-azepine?
The InChIKey is GSBXWTZXPWFUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN/c7-6-3-1-2-4-8-5-6/h1,3-5H,2H2.
What are the key properties of 6-chloro-3H-azepine?
6-chloro-3H-azepine has a molecular weight of 127.57 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3H-azepine is sourced from PubChem (CID 123518632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).