Methyleneaminoacetonitrile trimer

C9H12N6 — CID 20692

About Methyleneaminoacetonitrile trimer

Methyleneaminoacetonitrile trimer (PubChem CID 20692) has the molecular formula C9H12N6 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-[3,5-bis(cyanomethyl)-1,3,5-triazinan-1-yl]acetonitrile.

Molecular Properties

• Compound Name: Methyleneaminoacetonitrile trimer
• PubChem CID: 20692
• Molecular Formula: C9H12N6
• Molecular Weight: 204.23 g/mol
• Exact Mass: 204.11
• IUPAC Name: 2-[3,5-bis(cyanomethyl)-1,3,5-triazinan-1-yl]acetonitrile
• SMILES: C1N(CN(CN1CC#N)CC#N)CC#N
• InChIKey: CTTRIWVSECLRDA-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 81.10 Ų
• H-Bond Donors: 0
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: 279

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	204.23
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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