methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate

C15H15NO3 — CID 815273

IUPACmethyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(C)cc1
InChIInChI=1S/C15H15NO3/c1-9-4-6-11(7-5-9)8-12-13(15(18)19-3)10(2)16-14(12)17/h4-8H,1-3H3,(H,16,17)/b12-8-
InChIKeyUOGDHAMZOALBFY-WQLSENKSSA-N
MW257.29 g/mol
LogP1.96
Rot. Bonds2

About methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate

methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate (PubChem CID 815273) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate
PubChem CID815273
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namemethyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(C)cc1
InChIInChI=1S/C15H15NO3/c1-9-4-6-11(7-5-9)8-12-13(15(18)19-3)10(2)16-14(12)17/h4-8H,1-3H3,(H,16,17)/b12-8-
InChIKeyUOGDHAMZOALBFY-WQLSENKSSA-N
XLogP1.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate (CID 815273) is methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(C)cc1.
What is the InChIKey of methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate?
The InChIKey is UOGDHAMZOALBFY-WQLSENKSSA-N. The full InChI is InChI=1S/C15H15NO3/c1-9-4-6-11(7-5-9)8-12-13(15(18)19-3)10(2)16-14(12)17/h4-8H,1-3H3,(H,16,17)/b12-8-.
What are the key properties of methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate?
methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 815273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).