3-ethylidenepentane-2,4-diimine

C7H12N2 — CID 144643001

IUPAC3-ethylidenepentane-2,4-diimine
SMILES[H]/N=C(\C)C(=CC)/C(C)=N/[H]
InChIInChI=1S/C7H12N2/c1-4-7(5(2)8)6(3)9/h4,8-9H,1-3H3/b8-5+,9-6+
InChIKeyOEIYHEXLKZCVOH-XVYDYJIPSA-N
MW124.19 g/mol
LogP2.01
Rot. Bonds2

About 3-ethylidenepentane-2,4-diimine

3-ethylidenepentane-2,4-diimine (PubChem CID 144643001) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3-ethylidenepentane-2,4-diimine.

Molecular Properties

Compound Name3-ethylidenepentane-2,4-diimine
PubChem CID144643001
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3-ethylidenepentane-2,4-diimine
SMILES[H]/N=C(\C)C(=CC)/C(C)=N/[H]
InChIInChI=1S/C7H12N2/c1-4-7(5(2)8)6(3)9/h4,8-9H,1-3H3/b8-5+,9-6+
InChIKeyOEIYHEXLKZCVOH-XVYDYJIPSA-N
XLogP2.01
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 52.01
H-Bond Donors ≤ 52
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 3-ethylidenepentane-2,4-diimine?
The IUPAC name of 3-ethylidenepentane-2,4-diimine (CID 144643001) is 3-ethylidenepentane-2,4-diimine.
What is the SMILES notation for 3-ethylidenepentane-2,4-diimine?
The canonical SMILES for 3-ethylidenepentane-2,4-diimine is [H]/N=C(\C)C(=CC)/C(C)=N/[H].
What is the InChIKey of 3-ethylidenepentane-2,4-diimine?
The InChIKey is OEIYHEXLKZCVOH-XVYDYJIPSA-N. The full InChI is InChI=1S/C7H12N2/c1-4-7(5(2)8)6(3)9/h4,8-9H,1-3H3/b8-5+,9-6+.
What are the key properties of 3-ethylidenepentane-2,4-diimine?
3-ethylidenepentane-2,4-diimine has a molecular weight of 124.19 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidenepentane-2,4-diimine is sourced from PubChem (CID 144643001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).