ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate

C14H12N2O6 — CID 54712850

IUPACethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C14H12N2O6/c1-2-22-14(19)11-12(17)10(15-13(11)18)7-8-4-3-5-9(6-8)16(20)21/h3-7,17H,2H2,1H3,(H,15,18)/b10-7+
InChIKeyKDUDFZSFNAWSMU-JXMROGBWSA-N
MW304.26 g/mol
LogP1.44
Rot. Bonds4

About ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate

ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate (PubChem CID 54712850) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
PubChem CID54712850
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Nameethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc([N+](=O)[O-])c2)NC1=O
InChIInChI=1S/C14H12N2O6/c1-2-22-14(19)11-12(17)10(15-13(11)18)7-8-4-3-5-9(6-8)16(20)21/h3-7,17H,2H2,1H3,(H,15,18)/b10-7+
InChIKeyKDUDFZSFNAWSMU-JXMROGBWSA-N
XLogP1.44
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(3-nitrophenyl)methylidene]thiophene-3-carboxylate
CID 135675095
(5E)-5-[(3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 5467828
methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331363
ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135924753
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280
diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67918910
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate
CID 71833883
(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione
CID 5392142
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate (CID 54712850) is ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cccc([N+](=O)[O-])c2)NC1=O.
What is the InChIKey of ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate?
The InChIKey is KDUDFZSFNAWSMU-JXMROGBWSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-2-22-14(19)11-12(17)10(15-13(11)18)7-8-4-3-5-9(6-8)16(20)21/h3-7,17H,2H2,1H3,(H,15,18)/b10-7+.
What are the key properties of ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate?
ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 54712850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).