2-chloro-1H-hexazine

HClN6 — CID 87356906

IUPAC2-chloro-1H-hexazine
SMILESClN1N=NN=NN1
InChIInChI=1S/ClHN6/c1-7-5-3-2-4-6-7/h(H,2,5,6)
InChIKeyGINVCSKBOCDMBE-UHFFFAOYSA-N
MW120.50 g/mol
LogP0.61
Rot. Bonds

About 2-chloro-1H-hexazine

2-chloro-1H-hexazine (PubChem CID 87356906) has the molecular formula HClN6 and a molecular weight of 120.50 g/mol. Its IUPAC name is 2-chloro-1H-hexazine.

Molecular Properties

Compound Name2-chloro-1H-hexazine
PubChem CID87356906
Molecular FormulaHClN6
Molecular Weight120.50 g/mol
Exact Mass120.00
IUPAC Name2-chloro-1H-hexazine
SMILESClN1N=NN=NN1
InChIInChI=1S/ClHN6/c1-7-5-3-2-4-6-7/h(H,2,5,6)
InChIKeyGINVCSKBOCDMBE-UHFFFAOYSA-N
XLogP0.61
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.50
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1H-hexazine?
The IUPAC name of 2-chloro-1H-hexazine (CID 87356906) is 2-chloro-1H-hexazine.
What is the SMILES notation for 2-chloro-1H-hexazine?
The canonical SMILES for 2-chloro-1H-hexazine is ClN1N=NN=NN1.
What is the InChIKey of 2-chloro-1H-hexazine?
The InChIKey is GINVCSKBOCDMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/ClHN6/c1-7-5-3-2-4-6-7/h(H,2,5,6).
What are the key properties of 2-chloro-1H-hexazine?
2-chloro-1H-hexazine has a molecular weight of 120.50 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1H-hexazine is sourced from PubChem (CID 87356906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).