10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine

C10H16ClN — CID 142640431

IUPAC10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine
SMILESClC1CCCCN2CCCC=C12
InChIInChI=1S/C10H16ClN/c11-9-5-1-3-7-12-8-4-2-6-10(9)12/h6,9H,1-5,7-8H2
InChIKeyXMLQKWYTTHRYDE-UHFFFAOYSA-N
MW185.70 g/mol
LogP2.76
Rot. Bonds

About 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine

10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine (PubChem CID 142640431) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine.

Molecular Properties

Compound Name10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine
PubChem CID142640431
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC Name10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine
SMILESClC1CCCCN2CCCC=C12
InChIInChI=1S/C10H16ClN/c11-9-5-1-3-7-12-8-4-2-6-10(9)12/h6,9H,1-5,7-8H2
InChIKeyXMLQKWYTTHRYDE-UHFFFAOYSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]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 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine?
The IUPAC name of 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine (CID 142640431) is 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine.
What is the SMILES notation for 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine?
The canonical SMILES for 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine is ClC1CCCCN2CCCC=C12.
What is the InChIKey of 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine?
The InChIKey is XMLQKWYTTHRYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN/c11-9-5-1-3-7-12-8-4-2-6-10(9)12/h6,9H,1-5,7-8H2.
What are the key properties of 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine?
10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine has a molecular weight of 185.70 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-2,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine is sourced from PubChem (CID 142640431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).