(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

C12H15N3O4 — CID 5356520

IUPAC(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C12H15N3O4/c1-13-6-8-14(9-7-13)11(16)4-2-10-3-5-12(19-10)15(17)18/h2-5H,6-9H2,1H3/b4-2+
InChIKeyQKTRIGNWBRHBFV-DUXPYHPUSA-N
MW265.27 g/mol
LogP0.98
Rot. Bonds3

About (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one

(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 5356520) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID5356520
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C12H15N3O4/c1-13-6-8-14(9-7-13)11(16)4-2-10-3-5-12(19-10)15(17)18/h2-5H,6-9H2,1H3/b4-2+
InChIKeyQKTRIGNWBRHBFV-DUXPYHPUSA-N
XLogP0.98
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.98
H-Bond Donors ≤ 50
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'}

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Related Compounds

(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 10905118
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
methyl (2R)-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084195
(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
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17482853
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 3839814
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 45051477
1-[2-(5-nitrofuran-2-yl)ethenyl]piperidine
CID 71404922

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (CID 5356520) is (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is QKTRIGNWBRHBFV-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-13-6-8-14(9-7-13)11(16)4-2-10-3-5-12(19-10)15(17)18/h2-5H,6-9H2,1H3/b4-2+.
What are the key properties of (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one has a molecular weight of 265.27 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 5356520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).