2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C18H18N4O5 — CID 2837966

IUPAC2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18N4O5/c23-18(13-14-1-3-16(4-2-14)21(24)25)20-11-9-19(10-12-20)15-5-7-17(8-6-15)22(26)27/h1-8H,9-13H2
InChIKeyAFKBDMGSPIEJHO-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.39
Rot. Bonds5

About 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2837966) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2837966
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18N4O5/c23-18(13-14-1-3-16(4-2-14)21(24)25)20-11-9-19(10-12-20)15-5-7-17(8-6-15)22(26)27/h1-8H,9-13H2
InChIKeyAFKBDMGSPIEJHO-UHFFFAOYSA-N
XLogP2.39
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 2837966) is 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is AFKBDMGSPIEJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c23-18(13-14-1-3-16(4-2-14)21(24)25)20-11-9-19(10-12-20)15-5-7-17(8-6-15)22(26)27/h1-8H,9-13H2.
What are the key properties of 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 370.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2837966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).