methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate

C12H11NO4 — CID 5407340

IUPACmethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C\c1ccco1
InChIInChI=1S/C12H11NO4/c1-7-10(12(15)16-2)9(11(14)13-7)6-8-4-3-5-17-8/h3-6H,1-2H3,(H,13,14)/b9-6-
InChIKeyBDBMRIPVHSVQIY-TWGQIWQCSA-N
MW233.22 g/mol
LogP1.24
Rot. Bonds2

About methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate

methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (PubChem CID 5407340) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
PubChem CID5407340
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)/C1=C\c1ccco1
InChIInChI=1S/C12H11NO4/c1-7-10(12(15)16-2)9(11(14)13-7)6-8-4-3-5-17-8/h3-6H,1-2H3,(H,13,14)/b9-6-
InChIKeyBDBMRIPVHSVQIY-TWGQIWQCSA-N
XLogP1.24
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate (CID 5407340) is methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)/C1=C\c1ccco1.
What is the InChIKey of methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
The InChIKey is BDBMRIPVHSVQIY-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7-10(12(15)16-2)9(11(14)13-7)6-8-4-3-5-17-8/h3-6H,1-2H3,(H,13,14)/b9-6-.
What are the key properties of methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate?
methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5407340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).