2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C15H15FN6O5 — CID 3103716

IUPAC2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C15H15FN6O5/c16-11-1-3-12(4-2-11)18-5-7-19(8-6-18)14(23)10-20-9-13(21(24)25)17-15(20)22(26)27/h1-4,9H,5-8,10H2
InChIKeyBFJDFJCLKQUKAW-UHFFFAOYSA-N
MW378.32 g/mol
LogP1.19
Rot. Bonds5

About 2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 3103716) has the molecular formula C15H15FN6O5 and a molecular weight of 378.32 g/mol. Its IUPAC name is 2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID3103716
Molecular FormulaC15H15FN6O5
Molecular Weight378.32 g/mol
Exact Mass378.11
IUPAC Name2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C15H15FN6O5/c16-11-1-3-12(4-2-11)18-5-7-19(8-6-18)14(23)10-20-9-13(21(24)25)17-15(20)22(26)27/h1-4,9H,5-8,10H2
InChIKeyBFJDFJCLKQUKAW-UHFFFAOYSA-N
XLogP1.19
TPSA127.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 3103716) is 2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is BFJDFJCLKQUKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O5/c16-11-1-3-12(4-2-11)18-5-7-19(8-6-18)14(23)10-20-9-13(21(24)25)17-15(20)22(26)27/h1-4,9H,5-8,10H2.
What are the key properties of 2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 378.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3103716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).