ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate

C13H15NO3 — CID 69182054

IUPACethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1cncc(C)c1)C(C)=O
InChIInChI=1S/C13H15NO3/c1-4-17-13(16)12(10(3)15)6-11-5-9(2)7-14-8-11/h5-8H,4H2,1-3H3/b12-6-
InChIKeySTOFUKDYMGYMQC-SDQBBNPISA-N
MW233.27 g/mol
LogP1.93
Rot. Bonds4

About ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate

ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate (PubChem CID 69182054) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
PubChem CID69182054
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1cncc(C)c1)C(C)=O
InChIInChI=1S/C13H15NO3/c1-4-17-13(16)12(10(3)15)6-11-5-9(2)7-14-8-11/h5-8H,4H2,1-3H3/b12-6-
InChIKeySTOFUKDYMGYMQC-SDQBBNPISA-N
XLogP1.93
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate (CID 69182054) is ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C\c1cncc(C)c1)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate?
The InChIKey is STOFUKDYMGYMQC-SDQBBNPISA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-17-13(16)12(10(3)15)6-11-5-9(2)7-14-8-11/h5-8H,4H2,1-3H3/b12-6-.
What are the key properties of ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate?
ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate has a molecular weight of 233.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 69182054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).