ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate

C11H13NO3 — CID 101447733

IUPACethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate
SMILESC=Cc1cc(C(=O)C(=O)OCC)n(C)c1
InChIInChI=1S/C11H13NO3/c1-4-8-6-9(12(3)7-8)10(13)11(14)15-5-2/h4,6-7H,1,5H2,2-3H3
InChIKeyJMGWDQCPPQGSMO-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate

ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate (PubChem CID 101447733) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate
PubChem CID101447733
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate
SMILESC=Cc1cc(C(=O)C(=O)OCC)n(C)c1
InChIInChI=1S/C11H13NO3/c1-4-8-6-9(12(3)7-8)10(13)11(14)15-5-2/h4,6-7H,1,5H2,2-3H3
InChIKeyJMGWDQCPPQGSMO-UHFFFAOYSA-N
XLogP1.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-ethenyl-1-methylpyrrole-2-carboxylate
CID 146496132
(2-ethoxy-2-oxoethyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 61322501
4-ethenylpyridine;ethyl carbamate
CID 174889684
ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate
CID 117412158
ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 11148447
ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
CID 139551779
ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767
ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate
CID 68526851
ethyl 1-methyl-4-[(E)-2-quinolin-2-ylethenyl]pyrrole-2-carboxylate
CID 67392515
ethyl 3-ethenyl-1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 146607723
ethyl 2-(5-methoxy-1-methylindol-3-yl)-2-oxoacetate
CID 23315285
ethyl 2-methylbutanoate;styrene
CID 91021086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate (CID 101447733) is ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate is C=Cc1cc(C(=O)C(=O)OCC)n(C)c1.
What is the InChIKey of ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate?
The InChIKey is JMGWDQCPPQGSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-4-8-6-9(12(3)7-8)10(13)11(14)15-5-2/h4,6-7H,1,5H2,2-3H3.
What are the key properties of ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate?
ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate has a molecular weight of 207.23 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethenyl-1-methylpyrrol-2-yl)-2-oxoacetate is sourced from PubChem (CID 101447733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).