methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate

C8H9NO4 — CID 112708764

IUPACmethyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=CN(CC=O)C(=O)C1
InChIInChI=1S/C8H9NO4/c1-13-8(12)6-4-7(11)9(5-6)2-3-10/h3,5H,2,4H2,1H3
InChIKeyZYNRWJCIVWRVQW-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.53
Rot. Bonds3

About methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate

methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate (PubChem CID 112708764) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate
PubChem CID112708764
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Namemethyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=CN(CC=O)C(=O)C1
InChIInChI=1S/C8H9NO4/c1-13-8(12)6-4-7(11)9(5-6)2-3-10/h3,5H,2,4H2,1H3
InChIKeyZYNRWJCIVWRVQW-UHFFFAOYSA-N
XLogP-0.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83819085
methyl 1-(3-aminophenyl)-2-oxo-3H-pyrrole-4-carboxylate
CID 83824021
1-[2-(methylamino)ethyl]-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83817321
methyl 5-formyl-1-(propan-2-ylamino)-4H-pyridine-3-carboxylate
CID 146440401
methyl 2-tert-butyl-6-oxo-5H-oxazine-4-carboxylate
CID 54763326
methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 83834748
methyl (2R)-2-ethyl-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58781901
methyl 1-[[(2S)-3-formyl-1,3-oxazinan-2-yl]methyl]-6-methyl-5-phenylmethoxy-4H-pyridine-3-carboxylate
CID 138475294
methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 10708384
methyl 5-formyl-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 130060361
methyl 5-fluoro-1-(trifluoromethylsulfonyl)-4H-pyridine-3-carboxylate
CID 162418880
methyl 8-oxocyclononene-1-carboxylate
CID 131879237

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate (CID 112708764) is methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate is COC(=O)C1=CN(CC=O)C(=O)C1.
What is the InChIKey of methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate?
The InChIKey is ZYNRWJCIVWRVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-13-8(12)6-4-7(11)9(5-6)2-3-10/h3,5H,2,4H2,1H3.
What are the key properties of methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate?
methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate has a molecular weight of 183.16 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 112708764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).