1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium

C11H19N3O3+2 — CID 6940236

IUPAC1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C11H17N3O3/c1-2-12-5-7-13(8-6-12)9-10-3-4-11(17-10)14(15)16/h3-4H,2,5-9H2,1H3/p+2
InChIKeyKDFIFYPLKBQDDT-UHFFFAOYSA-P
MW241.29 g/mol
LogP-1.51
Rot. Bonds4

About 1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium

1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium (PubChem CID 6940236) has the molecular formula C11H19N3O3+2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium
PubChem CID6940236
Molecular FormulaC11H19N3O3+2
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C11H17N3O3/c1-2-12-5-7-13(8-6-12)9-10-3-4-11(17-10)14(15)16/h3-4H,2,5-9H2,1H3/p+2
InChIKeyKDFIFYPLKBQDDT-UHFFFAOYSA-P
XLogP-1.51
TPSA65.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7060371
(5-nitrofuran-2-yl)methanamine
CID 13211642
trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide
CID 126957165
3-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclobutan-1-amine
CID 115671696
2-(2-methylhexyl)-5-nitrofuran
CID 126555435
4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine
CID 43761490
1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
CID 7443803
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
1-[(5-nitrofuran-2-yl)methyl]azetidin-3-ol
CID 63282386
2-(dipropoxyphosphorylmethyl)-5-nitrofuran
CID 71392787

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium (CID 6940236) is 1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium is CC[NH+]1CC[NH+](Cc2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of 1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium?
The InChIKey is KDFIFYPLKBQDDT-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H17N3O3/c1-2-12-5-7-13(8-6-12)9-10-3-4-11(17-10)14(15)16/h3-4H,2,5-9H2,1H3/p+2.
What are the key properties of 1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium?
1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium has a molecular weight of 241.29 g/mol, XLogP of -1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6940236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).