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

C14H12ClNO3 — CID 5287052

IUPACmethyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO3/c1-8-12(14(18)19-2)11(13(17)16-8)7-9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)/b11-7-
InChIKeyXWEGQRIGGWMDJQ-XFFZJAGNSA-N
MW277.71 g/mol
LogP2.30
Rot. Bonds2

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

methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (PubChem CID 5287052) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
PubChem CID5287052
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Namemethyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO3/c1-8-12(14(18)19-2)11(13(17)16-8)7-9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)/b11-7-
InChIKeyXWEGQRIGGWMDJQ-XFFZJAGNSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.30
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)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (CID 5287052) is methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The InChIKey is XWEGQRIGGWMDJQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-8-12(14(18)19-2)11(13(17)16-8)7-9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)/b11-7-.
What are the key properties of methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate has a molecular weight of 277.71 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5287052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).