1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine

C15H16N4O5 — CID 2838456

IUPAC1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1
InChIInChI=1S/C15H16N4O5/c20-18(21)13-3-1-12(2-4-13)17-9-7-16(8-10-17)11-14-5-6-15(24-14)19(22)23/h1-6H,7-11H2
InChIKeyRTHMNGQTJQBRHZ-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.42
Rot. Bonds5

About 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine

1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 2838456) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID2838456
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1
InChIInChI=1S/C15H16N4O5/c20-18(21)13-3-1-12(2-4-13)17-9-7-16(8-10-17)11-14-5-6-15(24-14)19(22)23/h1-6H,7-11H2
InChIKeyRTHMNGQTJQBRHZ-UHFFFAOYSA-N
XLogP2.42
TPSA105.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine (CID 2838456) is 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1.
What is the InChIKey of 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is RTHMNGQTJQBRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c20-18(21)13-3-1-12(2-4-13)17-9-7-16(8-10-17)11-14-5-6-15(24-14)19(22)23/h1-6H,7-11H2.
What are the key properties of 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 332.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrofuran-2-yl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2838456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).