7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile

C16H16N4O3 — CID 167342181

IUPAC7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile
SMILESCN(C)c1cc(C#N)cc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H16N4O3/c1-19(2)13-6-9(7-17)5-10-11(13)8-20(16(10)23)12-3-4-14(21)18-15(12)22/h5-6,12H,3-4,8H2,1-2H3,(H,18,21,22)
InChIKeyQAJPKCUJBBAGJA-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.39
Rot. Bonds2

About 7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile

7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile (PubChem CID 167342181) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile.

Molecular Properties

Compound Name7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile
PubChem CID167342181
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile
SMILESCN(C)c1cc(C#N)cc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H16N4O3/c1-19(2)13-6-9(7-17)5-10-11(13)8-20(16(10)23)12-3-4-14(21)18-15(12)22/h5-6,12H,3-4,8H2,1-2H3,(H,18,21,22)
InChIKeyQAJPKCUJBBAGJA-UHFFFAOYSA-N
XLogP0.39
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-5-carbonitrile
CID 167342308
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)-1-oxo-3H-isoindole-5-carbonitrile
CID 172602391
3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164920093
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-[7-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416351
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
3-[5-(dimethylamino)-4-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342441
3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310720
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
2-(dimethylamino)-N-[2-(2,6-dioxopiperidin-3-yl)-7-iodo-3-oxo-1H-isoindol-5-yl]acetamide
CID 156527826
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile?
The IUPAC name of 7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile (CID 167342181) is 7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile.
What is the SMILES notation for 7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile?
The canonical SMILES for 7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile is CN(C)c1cc(C#N)cc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile?
The InChIKey is QAJPKCUJBBAGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-19(2)13-6-9(7-17)5-10-11(13)8-20(16(10)23)12-3-4-14(21)18-15(12)22/h5-6,12H,3-4,8H2,1-2H3,(H,18,21,22).
What are the key properties of 7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile?
7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile is sourced from PubChem (CID 167342181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).