methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate

C13H11NO4 — CID 54679339

IUPACmethyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccccc2)NC1=O
InChIInChI=1S/C13H11NO4/c1-18-13(17)10-11(15)9(14-12(10)16)7-8-5-3-2-4-6-8/h2-7,15H,1H3,(H,14,16)
InChIKeyVSJBIVZJKVBMLX-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.14
Rot. Bonds2

About methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate

methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate (PubChem CID 54679339) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
PubChem CID54679339
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccccc2)NC1=O
InChIInChI=1S/C13H11NO4/c1-18-13(17)10-11(15)9(14-12(10)16)7-8-5-3-2-4-6-8/h2-7,15H,1H3,(H,14,16)
InChIKeyVSJBIVZJKVBMLX-UHFFFAOYSA-N
XLogP1.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-benzylidene-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 155567586
6-Methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carboxylic acid
CID 22405597
(1Z)-1-[(3-fluorophenyl)methylidene]-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 1826328
(1Z)-1-[(4-fluorophenyl)methylidene]-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 5398431
Methyl (Z)-4-(((Z)-1-(hydroxymethyl)-2-phenyl-1-ethenyl) amino)-4-oxo-2-butenoate
CID 139587169
Methyl 4-[(3-hydroxy-1-phenylprop-1-en-2-yl)amino]-4-oxobut-2-enoate
CID 162877321
1-(3-Fluoro-benzylidene)-6-methyl-1H,5H-furo[3,4-c]pyridine-3,4-dione
CID 1826327
(1E)-1-(4-fluorobenzylidene)-6-methylfuro[3,4-c]pyridine-3,4(1H,5H)-dione
CID 6323747
(1E)-1-benzylidene-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 177643036
ethyl (5Z)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
CID 54686852
1-[(3-fluorophenyl)methylidene]-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 536051
1-[(4-fluorophenyl)methylidene]-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 728768

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate (CID 54679339) is methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccccc2)NC1=O.
What is the InChIKey of methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
The InChIKey is VSJBIVZJKVBMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-18-13(17)10-11(15)9(14-12(10)16)7-8-5-3-2-4-6-8/h2-7,15H,1H3,(H,14,16).
What are the key properties of methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 54679339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).