pentane-2,4-diimine

C5H10N2 — CID 22942759

IUPACpentane-2,4-diimine
SMILES[H]/N=C(\C)C/C(C)=N/[H]
InChIInChI=1S/C5H10N2/c1-4(6)3-5(2)7/h6-7H,3H2,1-2H3/b6-4+,7-5+
InChIKeyCJRWFMVDCNBYFQ-YDFGWWAZSA-N
MW98.15 g/mol
LogP1.46
Rot. Bonds2

About pentane-2,4-diimine

pentane-2,4-diimine (PubChem CID 22942759) has the molecular formula C5H10N2 and a molecular weight of 98.15 g/mol. Its IUPAC name is pentane-2,4-diimine.

Molecular Properties

Compound Namepentane-2,4-diimine
PubChem CID22942759
Molecular FormulaC5H10N2
Molecular Weight98.15 g/mol
Exact Mass98.08
IUPAC Namepentane-2,4-diimine
SMILES[H]/N=C(\C)C/C(C)=N/[H]
InChIInChI=1S/C5H10N2/c1-4(6)3-5(2)7/h6-7H,3H2,1-2H3/b6-4+,7-5+
InChIKeyCJRWFMVDCNBYFQ-YDFGWWAZSA-N
XLogP1.46
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentane-2,4-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentane-2,4-diimine?
The IUPAC name of pentane-2,4-diimine (CID 22942759) is pentane-2,4-diimine.
What is the SMILES notation for pentane-2,4-diimine?
The canonical SMILES for pentane-2,4-diimine is [H]/N=C(\C)C/C(C)=N/[H].
What is the InChIKey of pentane-2,4-diimine?
The InChIKey is CJRWFMVDCNBYFQ-YDFGWWAZSA-N. The full InChI is InChI=1S/C5H10N2/c1-4(6)3-5(2)7/h6-7H,3H2,1-2H3/b6-4+,7-5+.
What are the key properties of pentane-2,4-diimine?
pentane-2,4-diimine has a molecular weight of 98.15 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,4-diimine is sourced from PubChem (CID 22942759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).