3,6-diethylcyclohexa-3,5-diene-1,2-diimine

C10H14N2 — CID 138528619

IUPAC3,6-diethylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C(CC)=CC=C(CC)\C1=N/[H]
InChIInChI=1S/C10H14N2/c1-3-7-5-6-8(4-2)10(12)9(7)11/h5-6,11-12H,3-4H2,1-2H3/b11-9+,12-10+
InChIKeyPDBQUIAWHIUXOQ-WGDLNXRISA-N
MW162.24 g/mol
LogP2.71
Rot. Bonds2

About 3,6-diethylcyclohexa-3,5-diene-1,2-diimine

3,6-diethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 138528619) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 3,6-diethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3,6-diethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID138528619
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name3,6-diethylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C(CC)=CC=C(CC)\C1=N/[H]
InChIInChI=1S/C10H14N2/c1-3-7-5-6-8(4-2)10(12)9(7)11/h5-6,11-12H,3-4H2,1-2H3/b11-9+,12-10+
InChIKeyPDBQUIAWHIUXOQ-WGDLNXRISA-N
XLogP2.71
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.71
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 3,6-diethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3,6-diethylcyclohexa-3,5-diene-1,2-diimine (CID 138528619) is 3,6-diethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3,6-diethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3,6-diethylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C(CC)=CC=C(CC)\C1=N/[H].
What is the InChIKey of 3,6-diethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is PDBQUIAWHIUXOQ-WGDLNXRISA-N. The full InChI is InChI=1S/C10H14N2/c1-3-7-5-6-8(4-2)10(12)9(7)11/h5-6,11-12H,3-4H2,1-2H3/b11-9+,12-10+.
What are the key properties of 3,6-diethylcyclohexa-3,5-diene-1,2-diimine?
3,6-diethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 162.24 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 138528619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).