ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate

C14H11NO6 — CID 136823046

IUPACethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11NO6/c1-2-19-14(18)10-11(15-13(17)12(10)16)7-3-4-8-9(5-7)21-6-20-8/h3-5H,2,6H2,1H3,(H,15,16,17)
InChIKeyZIUYBXKOPUJXIT-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.12
Rot. Bonds3

About ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate

ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate (PubChem CID 136823046) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate
PubChem CID136823046
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11NO6/c1-2-19-14(18)10-11(15-13(17)12(10)16)7-3-4-8-9(5-7)21-6-20-8/h3-5H,2,6H2,1H3,(H,15,16,17)
InChIKeyZIUYBXKOPUJXIT-UHFFFAOYSA-N
XLogP1.12
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
CID 66010372
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803
ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate
CID 24987281
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4522614
3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
CID 2381073
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 154495872
ethyl 2-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71457002
ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 50743685
ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate
CID 102058951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate (CID 136823046) is ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N=C1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate?
The InChIKey is ZIUYBXKOPUJXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-2-19-14(18)10-11(15-13(17)12(10)16)7-3-4-8-9(5-7)21-6-20-8/h3-5H,2,6H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate?
ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate has a molecular weight of 289.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 136823046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).