2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

C14H15NO6 — CID 2063485

IUPAC2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCOCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(C)=O
InChIInChI=1S/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3/b13-9+
InChIKeyUVZJPCAZMGLNTB-UKTHLTGXSA-N
MW293.28 g/mol
LogP1.76
Rot. Bonds7

About 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 2063485) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID2063485
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCOCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(C)=O
InChIInChI=1S/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3/b13-9+
InChIKeyUVZJPCAZMGLNTB-UKTHLTGXSA-N
XLogP1.76
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze 2-methoxyethyl (2E)-2-[(3-nitrophenyl)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 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (CID 2063485) is 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is COCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(C)=O.
What is the InChIKey of 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is UVZJPCAZMGLNTB-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3/b13-9+.
What are the key properties of 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 293.28 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 2063485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).