Butanoic acid, 4,4,4-trinitro-, ethyl ester

C6H9N3O8 — CID 27271

About Butanoic acid, 4,4,4-trinitro-, ethyl ester

Butanoic acid, 4,4,4-trinitro-, ethyl ester (PubChem CID 27271) has the molecular formula C6H9N3O8 and a molecular weight of 251.15 g/mol. Its IUPAC name is ethyl 4,4,4-trinitrobutanoate.

Molecular Properties

• Compound Name: Butanoic acid, 4,4,4-trinitro-, ethyl ester
• PubChem CID: 27271
• Molecular Formula: C6H9N3O8
• Molecular Weight: 251.15 g/mol
• Exact Mass: 251.04
• IUPAC Name: ethyl 4,4,4-trinitrobutanoate
• SMILES: CCOC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
• InChIKey: FUAMTTZWZQPBFS-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 164.00 Ų
• H-Bond Donors: 0
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: 301

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.15
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}