ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate

C16H16N2O7 — CID 2891062

IUPACethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O7/c1-3-25-12(20)8-17-14(13(9(2)19)15(21)16(17)22)10-4-6-11(7-5-10)18(23)24/h4-7,14,21H,3,8H2,1-2H3
InChIKeyNJSZSPNGVSFKIG-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.44
Rot. Bonds6

About ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate

ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate (PubChem CID 2891062) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate
PubChem CID2891062
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Nameethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O7/c1-3-25-12(20)8-17-14(13(9(2)19)15(21)16(17)22)10-4-6-11(7-5-10)18(23)24/h4-7,14,21H,3,8H2,1-2H3
InChIKeyNJSZSPNGVSFKIG-UHFFFAOYSA-N
XLogP1.44
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate (CID 2891062) is ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate is CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
The InChIKey is NJSZSPNGVSFKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-3-25-12(20)8-17-14(13(9(2)19)15(21)16(17)22)10-4-6-11(7-5-10)18(23)24/h4-7,14,21H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate has a molecular weight of 348.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-acetyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]acetate is sourced from PubChem (CID 2891062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).