nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

C20H26FN5O9 — CID 86588306

About nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (PubChem CID 86588306) has the molecular formula C20H26FN5O9 and a molecular weight of 499.45 g/mol. Its IUPAC name is nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

Molecular Properties

• Compound Name: nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
• PubChem CID: 86588306
• Molecular Formula: C20H26FN5O9
• Molecular Weight: 499.45 g/mol
• Exact Mass: 499.17
• IUPAC Name: nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
• SMILES: CCn1cc(C(=O)OCCCCO[N+](=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21.O=[N+]([O-])O
• InChI: InChI=1S/C20H25FN4O6.HNO3/c1-2-23-13-15(20(27)30-9-3-4-10-31-25(28)29)19(26)14-11-16(21)18(12-17(14)23)24-7-5-22-6-8-24;2-1(3)4/h11-13,22H,2-10H2,1H3;(H,2,3,4)
• InChIKey: CRQGQQICZADIRV-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 179.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?

The IUPAC name of nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (CID 86588306) is nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

What is the SMILES notation for nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?

The canonical SMILES for nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is CCn1cc(C(=O)OCCCCO[N+](=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21.O=[N+]([O-])O.

What is the InChIKey of nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?

The InChIKey is CRQGQQICZADIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O6.HNO3/c1-2-23-13-15(20(27)30-9-3-4-10-31-25(28)29)19(26)14-11-16(21)18(12-17(14)23)24-7-5-22-6-8-24;2-1(3)4/h11-13,22H,2-10H2,1H3;(H,2,3,4).

What are the key properties of nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?

nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate has a molecular weight of 499.45 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is sourced from PubChem (CID 86588306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).