cyclohexa-3,5-diene-1,2-diimine

C6H6N2 — CID 5475975

IUPACcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C6H6N2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/b7-5+,8-6+
InChIKeyQHFFENCDDAJXOU-KQQUZDAGSA-N
MW106.13 g/mol
LogP1.15
Rot. Bonds

About cyclohexa-3,5-diene-1,2-diimine

cyclohexa-3,5-diene-1,2-diimine (PubChem CID 5475975) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,2-diimine
PubChem CID5475975
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Namecyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C6H6N2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/b7-5+,8-6+
InChIKeyQHFFENCDDAJXOU-KQQUZDAGSA-N
XLogP1.15
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of cyclohexa-3,5-diene-1,2-diimine (CID 5475975) is cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC=C\C1=N/[H].
What is the InChIKey of cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is QHFFENCDDAJXOU-KQQUZDAGSA-N. The full InChI is InChI=1S/C6H6N2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/b7-5+,8-6+.
What are the key properties of cyclohexa-3,5-diene-1,2-diimine?
cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 106.13 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 5475975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).