2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

C15H16N6O5 — CID 3103717

IUPAC2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H16N6O5/c22-14(11-19-10-13(20(23)24)16-15(19)21(25)26)18-8-6-17(7-9-18)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKeyBPPKSTRNRPVONX-UHFFFAOYSA-N
MW360.33 g/mol
LogP1.05
Rot. Bonds5

About 2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3103717) has the molecular formula C15H16N6O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3103717
Molecular FormulaC15H16N6O5
Molecular Weight360.33 g/mol
Exact Mass360.12
IUPAC Name2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H16N6O5/c22-14(11-19-10-13(20(23)24)16-15(19)21(25)26)18-8-6-17(7-9-18)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKeyBPPKSTRNRPVONX-UHFFFAOYSA-N
XLogP1.05
TPSA127.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.05
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-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 3103717) is 2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is BPPKSTRNRPVONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O5/c22-14(11-19-10-13(20(23)24)16-15(19)21(25)26)18-8-6-17(7-9-18)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2.
What are the key properties of 2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(2,4-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 360.33 g/mol, XLogP of 1.05, 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-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3103717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).