2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid

C15H14N2O6 — CID 167342404

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C15H14N2O6/c1-23-12-8(15(21)22)3-2-7-6-17(14(20)11(7)12)9-4-5-10(18)16-13(9)19/h2-3,9H,4-6H2,1H3,(H,21,22)(H,16,18,19)
InChIKeyJWZXUQSPMWMSST-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.15
Rot. Bonds3

About 2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid

2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid (PubChem CID 167342404) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid
PubChem CID167342404
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C15H14N2O6/c1-23-12-8(15(21)22)3-2-7-6-17(14(20)11(7)12)9-4-5-10(18)16-13(9)19/h2-3,9H,4-6H2,1H3,(H,21,22)(H,16,18,19)
InChIKeyJWZXUQSPMWMSST-UHFFFAOYSA-N
XLogP0.15
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342225
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342511
N-(3,4-difluoro-2-methoxybenzoyl)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-4-carboxamide
CID 174550509
[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-4-methylphenyl)carbamate
CID 166074305
3-[5-chloro-4-(dimethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342407
2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 167737443
5-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-4-carboxamide
CID 167342093
3-(3-oxo-4-phenyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156502012
3-[5-(dimethylamino)-4-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342441
3-[4-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155177575
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]azanium
CID 163510675
2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid (CID 167342404) is 2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid is COc1c(C(=O)O)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid?
The InChIKey is JWZXUQSPMWMSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-23-12-8(15(21)22)3-2-7-6-17(14(20)11(7)12)9-4-5-10(18)16-13(9)19/h2-3,9H,4-6H2,1H3,(H,21,22)(H,16,18,19).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid?
2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid has a molecular weight of 318.29 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid is sourced from PubChem (CID 167342404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).