1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane

C10H11Cl4N3 — CID 4662988

IUPAC1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane
SMILESClc1nc(Cl)c(Cl)c(N2CCCNCC2)c1Cl
InChIInChI=1S/C10H11Cl4N3/c11-6-8(7(12)10(14)16-9(6)13)17-4-1-2-15-3-5-17/h15H,1-5H2
InChIKeyRWKFOYUYYFIFBW-UHFFFAOYSA-N
MW315.03 g/mol
LogP3.49
Rot. Bonds1

About 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane

1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane (PubChem CID 4662988) has the molecular formula C10H11Cl4N3 and a molecular weight of 315.03 g/mol. Its IUPAC name is 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane
PubChem CID4662988
Molecular FormulaC10H11Cl4N3
Molecular Weight315.03 g/mol
Exact Mass312.97
IUPAC Name1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane
SMILESClc1nc(Cl)c(Cl)c(N2CCCNCC2)c1Cl
InChIInChI=1S/C10H11Cl4N3/c11-6-8(7(12)10(14)16-9(6)13)17-4-1-2-15-3-5-17/h15H,1-5H2
InChIKeyRWKFOYUYYFIFBW-UHFFFAOYSA-N
XLogP3.49
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.03
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane 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 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane (CID 4662988) is 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane is Clc1nc(Cl)c(Cl)c(N2CCCNCC2)c1Cl.
What is the InChIKey of 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane?
The InChIKey is RWKFOYUYYFIFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl4N3/c11-6-8(7(12)10(14)16-9(6)13)17-4-1-2-15-3-5-17/h15H,1-5H2.
What are the key properties of 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane?
1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane has a molecular weight of 315.03 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 4662988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).