methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate

C16H14N2O6 — CID 164919984

IUPACmethyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1C=O)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H14N2O6/c1-24-16(23)11-5-10-8(4-9(11)7-19)6-18(15(10)22)12-2-3-13(20)17-14(12)21/h4-5,7,12H,2-3,6H2,1H3,(H,17,20,21)
InChIKeyCNBSQFBWMKWGCZ-UHFFFAOYSA-N
MW330.30 g/mol
LogP0.05
Rot. Bonds3

About methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate

methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 164919984) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate
PubChem CID164919984
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Namemethyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1C=O)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H14N2O6/c1-24-16(23)11-5-10-8(4-9(11)7-19)6-18(15(10)22)12-2-3-13(20)17-14(12)21/h4-5,7,12H,2-3,6H2,1H3,(H,17,20,21)
InChIKeyCNBSQFBWMKWGCZ-UHFFFAOYSA-N
XLogP0.05
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate
CID 171588190
methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate
CID 167906136
2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde
CID 164920140
methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate
CID 166074332
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate
CID 175956723
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
(3S)-3-[(3R)-3-methoxy-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
CID 170927590
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate (CID 164919984) is methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate is COC(=O)c1cc2c(cc1C=O)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is CNBSQFBWMKWGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-24-16(23)11-5-10-8(4-9(11)7-19)6-18(15(10)22)12-2-3-13(20)17-14(12)21/h4-5,7,12H,2-3,6H2,1H3,(H,17,20,21).
What are the key properties of methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate?
methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 164919984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).