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

C8H10N2 — CID 91355872

IUPAC3-ethylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C(CC)\C1=N/[H]
InChIInChI=1S/C8H10N2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3/b9-7+,10-8+
InChIKeyGJBOKFLYEWEIBZ-FIFLTTCUSA-N
MW134.18 g/mol
LogP1.93
Rot. Bonds1

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

3-ethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 91355872) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 3-ethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-ethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID91355872
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name3-ethylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C(CC)\C1=N/[H]
InChIInChI=1S/C8H10N2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3/b9-7+,10-8+
InChIKeyGJBOKFLYEWEIBZ-FIFLTTCUSA-N
XLogP1.93
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.93
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-ethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-ethylcyclohexa-3,5-diene-1,2-diimine (CID 91355872) is 3-ethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-ethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-ethylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC=C(CC)\C1=N/[H].
What is the InChIKey of 3-ethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is GJBOKFLYEWEIBZ-FIFLTTCUSA-N. The full InChI is InChI=1S/C8H10N2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3/b9-7+,10-8+.
What are the key properties of 3-ethylcyclohexa-3,5-diene-1,2-diimine?
3-ethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 134.18 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 91355872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).