propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate

C13H15NO3 — CID 14932168

IUPACpropan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
SMILESCC(=O)/C(=C/c1ccccn1)C(=O)OC(C)C
InChIInChI=1S/C13H15NO3/c1-9(2)17-13(16)12(10(3)15)8-11-6-4-5-7-14-11/h4-9H,1-3H3/b12-8-
InChIKeyGZHOLHSCNMWFPS-WQLSENKSSA-N
MW233.27 g/mol
LogP2.01
Rot. Bonds4

About propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate

propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate (PubChem CID 14932168) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
PubChem CID14932168
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namepropan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
SMILESCC(=O)/C(=C/c1ccccn1)C(=O)OC(C)C
InChIInChI=1S/C13H15NO3/c1-9(2)17-13(16)12(10(3)15)8-11-6-4-5-7-14-11/h4-9H,1-3H3/b12-8-
InChIKeyGZHOLHSCNMWFPS-WQLSENKSSA-N
XLogP2.01
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 ≤ 52.01
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 propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The IUPAC name of propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate (CID 14932168) is propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate.
What is the SMILES notation for propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The canonical SMILES for propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate is CC(=O)/C(=C/c1ccccn1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The InChIKey is GZHOLHSCNMWFPS-WQLSENKSSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(2)17-13(16)12(10(3)15)8-11-6-4-5-7-14-11/h4-9H,1-3H3/b12-8-.
What are the key properties of propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate has a molecular weight of 233.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate is sourced from PubChem (CID 14932168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).