2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

C15H16N6O5 — CID 5238839

IUPAC2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H16N6O5/c22-13(10-19-11-16-14(20(23)24)15(19)21(25)26)18-8-6-17(7-9-18)12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyDECRIIONZNSPTF-UHFFFAOYSA-N
MW360.33 g/mol
LogP1.05
Rot. Bonds5

About 2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 5238839) has the molecular formula C15H16N6O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID5238839
Molecular FormulaC15H16N6O5
Molecular Weight360.33 g/mol
Exact Mass360.12
IUPAC Name2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H16N6O5/c22-13(10-19-11-16-14(20(23)24)15(19)21(25)26)18-8-6-17(7-9-18)12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyDECRIIONZNSPTF-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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Related Compounds

2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133277273
5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7087494
3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 27687434
6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55753644
1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone
CID 4979576
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone
CID 25270290
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone chloride
CID 87584525
2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 163345167
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-one
CID 4904361
3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 142761933
1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 112778988

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 5238839) is 2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is DECRIIONZNSPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O5/c22-13(10-19-11-16-14(20(23)24)15(19)21(25)26)18-8-6-17(7-9-18)12-4-2-1-3-5-12/h1-5,11H,6-10H2.
What are the key properties of 2-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(4,5-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-(4,5-dinitroimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 5238839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).