ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate

C14H18N2O3 — CID 171855014

IUPACethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2n1CC/C(=C\N(C)C)C2=O
InChIInChI=1S/C14H18N2O3/c1-4-19-14(18)12-6-5-11-13(17)10(9-15(2)3)7-8-16(11)12/h5-6,9H,4,7-8H2,1-3H3/b10-9+
InChIKeyZJPBLSHJWGPBSP-MDZDMXLPSA-N
MW262.31 g/mol
LogP1.70
Rot. Bonds3

About ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate

ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate (PubChem CID 171855014) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate
PubChem CID171855014
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nameethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate
SMILESCCOC(=O)c1ccc2n1CC/C(=C\N(C)C)C2=O
InChIInChI=1S/C14H18N2O3/c1-4-19-14(18)12-6-5-11-13(17)10(9-15(2)3)7-8-16(11)12/h5-6,9H,4,7-8H2,1-3H3/b10-9+
InChIKeyZJPBLSHJWGPBSP-MDZDMXLPSA-N
XLogP1.70
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate?
The IUPAC name of ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate (CID 171855014) is ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate.
What is the SMILES notation for ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate?
The canonical SMILES for ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate is CCOC(=O)c1ccc2n1CC/C(=C\N(C)C)C2=O.
What is the InChIKey of ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate?
The InChIKey is ZJPBLSHJWGPBSP-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-19-14(18)12-6-5-11-13(17)10(9-15(2)3)7-8-16(11)12/h5-6,9H,4,7-8H2,1-3H3/b10-9+.
What are the key properties of ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate?
ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate is sourced from PubChem (CID 171855014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).