methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate

C13H11NO4 — CID 54698081

IUPACmethyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccccc2)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)/b9-7+
InChIKeyVSJBIVZJKVBMLX-VQHVLOKHSA-N
MW245.23 g/mol
LogP1.14
Rot. Bonds2

About methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate

methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate (PubChem CID 54698081) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
PubChem CID54698081
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccccc2)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)/b9-7+
InChIKeyVSJBIVZJKVBMLX-VQHVLOKHSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate (CID 54698081) is methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccccc2)NC1=O.
What is the InChIKey of methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
The InChIKey is VSJBIVZJKVBMLX-VQHVLOKHSA-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)/b9-7+.
What are the key properties of methyl (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate?
methyl (5E)-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 (5E)-5-benzylidene-4-hydroxy-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 54698081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).