ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate

C11H11NO6 — CID 915131

IUPACethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)C(C)=O
InChIInChI=1S/C11H11NO6/c1-3-17-11(14)9(7(2)13)6-8-4-5-10(18-8)12(15)16/h4-6H,3H2,1-2H3/b9-6+
InChIKeyQTLBKSGZCHZBHO-RMKNXTFCSA-N
MW253.21 g/mol
LogP1.72
Rot. Bonds5

About ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate

ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate (PubChem CID 915131) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate
PubChem CID915131
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Nameethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)C(C)=O
InChIInChI=1S/C11H11NO6/c1-3-17-11(14)9(7(2)13)6-8-4-5-10(18-8)12(15)16/h4-6H,3H2,1-2H3/b9-6+
InChIKeyQTLBKSGZCHZBHO-RMKNXTFCSA-N
XLogP1.72
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate 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 ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate (CID 915131) is ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate?
The InChIKey is QTLBKSGZCHZBHO-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H11NO6/c1-3-17-11(14)9(7(2)13)6-8-4-5-10(18-8)12(15)16/h4-6H,3H2,1-2H3/b9-6+.
What are the key properties of ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate?
ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate has a molecular weight of 253.21 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 915131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).