1-N,3-N-diethylisoindole-1,3-diimine

C12H15N3 — CID 135492822

IUPAC1-N,3-N-diethylisoindole-1,3-diimine
SMILESCC/N=C1\N/C(=N\CC)c2ccccc21
InChIInChI=1S/C12H15N3/c1-3-13-11-9-7-5-6-8-10(9)12(15-11)14-4-2/h5-8H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyXDFLAJDLFRUUPX-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.82
Rot. Bonds2

About 1-N,3-N-diethylisoindole-1,3-diimine

1-N,3-N-diethylisoindole-1,3-diimine (PubChem CID 135492822) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-N,3-N-diethylisoindole-1,3-diimine.

Molecular Properties

Compound Name1-N,3-N-diethylisoindole-1,3-diimine
PubChem CID135492822
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name1-N,3-N-diethylisoindole-1,3-diimine
SMILESCC/N=C1\N/C(=N\CC)c2ccccc21
InChIInChI=1S/C12H15N3/c1-3-13-11-9-7-5-6-8-10(9)12(15-11)14-4-2/h5-8H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyXDFLAJDLFRUUPX-UHFFFAOYSA-N
XLogP1.82
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-diethylisoindole-1,3-diimine?
The IUPAC name of 1-N,3-N-diethylisoindole-1,3-diimine (CID 135492822) is 1-N,3-N-diethylisoindole-1,3-diimine.
What is the SMILES notation for 1-N,3-N-diethylisoindole-1,3-diimine?
The canonical SMILES for 1-N,3-N-diethylisoindole-1,3-diimine is CC/N=C1\N/C(=N\CC)c2ccccc21.
What is the InChIKey of 1-N,3-N-diethylisoindole-1,3-diimine?
The InChIKey is XDFLAJDLFRUUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-3-13-11-9-7-5-6-8-10(9)12(15-11)14-4-2/h5-8H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of 1-N,3-N-diethylisoindole-1,3-diimine?
1-N,3-N-diethylisoindole-1,3-diimine has a molecular weight of 201.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-diethylisoindole-1,3-diimine is sourced from PubChem (CID 135492822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).