cyclohexa-2,5-diene-1,4-diimine;hydrochloride

C6H7ClN2 — CID 21387999

IUPACcyclohexa-2,5-diene-1,4-diimine;hydrochloride
SMILESCl.[H]N=C1C=CC(=N[H])C=C1
InChIInChI=1S/C6H6N2.ClH/c7-5-1-2-6(8)4-3-5;/h1-4,7-8H;1H/b7-5-,8-6+;
InChIKeyXIVBDABVEWLQMV-KHCQPJBVSA-N
MW142.59 g/mol
LogP1.57
Rot. Bonds

About cyclohexa-2,5-diene-1,4-diimine;hydrochloride

cyclohexa-2,5-diene-1,4-diimine;hydrochloride (PubChem CID 21387999) has the molecular formula C6H7ClN2 and a molecular weight of 142.59 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-diimine;hydrochloride.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-diimine;hydrochloride
PubChem CID21387999
Molecular FormulaC6H7ClN2
Molecular Weight142.59 g/mol
Exact Mass142.03
IUPAC Namecyclohexa-2,5-diene-1,4-diimine;hydrochloride
SMILESCl.[H]N=C1C=CC(=N[H])C=C1
InChIInChI=1S/C6H6N2.ClH/c7-5-1-2-6(8)4-3-5;/h1-4,7-8H;1H/b7-5-,8-6+;
InChIKeyXIVBDABVEWLQMV-KHCQPJBVSA-N
XLogP1.57
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.59
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-diimine;hydrochloride?
The IUPAC name of cyclohexa-2,5-diene-1,4-diimine;hydrochloride (CID 21387999) is cyclohexa-2,5-diene-1,4-diimine;hydrochloride.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-diimine;hydrochloride?
The canonical SMILES for cyclohexa-2,5-diene-1,4-diimine;hydrochloride is Cl.[H]N=C1C=CC(=N[H])C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-diimine;hydrochloride?
The InChIKey is XIVBDABVEWLQMV-KHCQPJBVSA-N. The full InChI is InChI=1S/C6H6N2.ClH/c7-5-1-2-6(8)4-3-5;/h1-4,7-8H;1H/b7-5-,8-6+;.
What are the key properties of cyclohexa-2,5-diene-1,4-diimine;hydrochloride?
cyclohexa-2,5-diene-1,4-diimine;hydrochloride has a molecular weight of 142.59 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-diimine;hydrochloride is sourced from PubChem (CID 21387999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).