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

C13H13NO5 — CID 768581

IUPACethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(C)=O
InChIInChI=1S/C13H13NO5/c1-3-19-13(16)12(9(2)15)8-10-5-4-6-11(7-10)14(17)18/h4-8H,3H2,1-2H3/b12-8+
InChIKeyYOPMSDPIOQUWFE-XYOKQWHBSA-N
MW263.25 g/mol
LogP2.13
Rot. Bonds5

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

ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 768581) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID768581
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Nameethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(C)=O
InChIInChI=1S/C13H13NO5/c1-3-19-13(16)12(9(2)15)8-10-5-4-6-11(7-10)14(17)18/h4-8H,3H2,1-2H3/b12-8+
InChIKeyYOPMSDPIOQUWFE-XYOKQWHBSA-N
XLogP2.13
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (CID 768581) is ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is YOPMSDPIOQUWFE-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H13NO5/c1-3-19-13(16)12(9(2)15)8-10-5-4-6-11(7-10)14(17)18/h4-8H,3H2,1-2H3/b12-8+.
What are the key properties of ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 263.25 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 768581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).