(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one

C11H13N3O4 — CID 70591698

IUPAC(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)N1CCNCC1
InChIInChI=1S/C11H13N3O4/c15-10(13-7-5-12-6-8-13)3-1-9-2-4-11(18-9)14(16)17/h1-4,12H,5-8H2/b3-1+
InChIKeyMZGFHJIYHKBXOG-HNQUOIGGSA-N
MW251.24 g/mol
LogP0.63
Rot. Bonds3

About (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one

(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 70591698) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
PubChem CID70591698
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)N1CCNCC1
InChIInChI=1S/C11H13N3O4/c15-10(13-7-5-12-6-8-13)3-1-9-2-4-11(18-9)14(16)17/h1-4,12H,5-8H2/b3-1+
InChIKeyMZGFHJIYHKBXOG-HNQUOIGGSA-N
XLogP0.63
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17482853
methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084195
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 10905118
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 19331506
1-[2-(5-nitrofuran-2-yl)ethenyl]piperidine
CID 71404922
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 3839814
2-[[2-[1-[3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]imidazol-1-yl]methyl]isoindole-1,3-dione
CID 3499182
(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
CID 141152573
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one (CID 70591698) is (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])o1)N1CCNCC1.
What is the InChIKey of (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is MZGFHJIYHKBXOG-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-10(13-7-5-12-6-8-13)3-1-9-2-4-11(18-9)14(16)17/h1-4,12H,5-8H2/b3-1+.
What are the key properties of (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 251.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 70591698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).