ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate

C15H14N2O3 — CID 102339776

IUPACethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1(C#N)NC(c2ccc(C)cc2)=CC1=O
InChIInChI=1S/C15H14N2O3/c1-3-20-14(19)15(9-16)13(18)8-12(17-15)11-6-4-10(2)5-7-11/h4-8,17H,3H2,1-2H3
InChIKeyPSIXYSKOUBCZSP-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.33
Rot. Bonds3

About ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate

ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate (PubChem CID 102339776) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate
PubChem CID102339776
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Nameethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1(C#N)NC(c2ccc(C)cc2)=CC1=O
InChIInChI=1S/C15H14N2O3/c1-3-20-14(19)15(9-16)13(18)8-12(17-15)11-6-4-10(2)5-7-11/h4-8,17H,3H2,1-2H3
InChIKeyPSIXYSKOUBCZSP-UHFFFAOYSA-N
XLogP1.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate
CID 11560033
ethyl 1-(4-methylanilino)cyclopentane-1-carboxylate
CID 54889893
ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
CID 10445120
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387
ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate
CID 154574286
ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate
CID 57337338
ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate
CID 117065700

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate (CID 102339776) is ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate is CCOC(=O)C1(C#N)NC(c2ccc(C)cc2)=CC1=O.
What is the InChIKey of ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate?
The InChIKey is PSIXYSKOUBCZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-3-20-14(19)15(9-16)13(18)8-12(17-15)11-6-4-10(2)5-7-11/h4-8,17H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate?
ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 102339776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).