N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide

C12H16N2O4 — CID 3106094

IUPACN,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide
SMILESCN(C)C(=O)CN1C(=O)C2CCC(=O)CC2C1=O
InChIInChI=1S/C12H16N2O4/c1-13(2)10(16)6-14-11(17)8-4-3-7(15)5-9(8)12(14)18/h8-9H,3-6H2,1-2H3
InChIKeyWOLLSSAKNQPPLF-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.57
Rot. Bonds2

About N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide

N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide (PubChem CID 3106094) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide
PubChem CID3106094
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide
SMILESCN(C)C(=O)CN1C(=O)C2CCC(=O)CC2C1=O
InChIInChI=1S/C12H16N2O4/c1-13(2)10(16)6-14-11(17)8-4-3-7(15)5-9(8)12(14)18/h8-9H,3-6H2,1-2H3
InChIKeyWOLLSSAKNQPPLF-UHFFFAOYSA-N
XLogP-0.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 44533242
Methyloctahydroisoindole-1,3,6-trione
CID 3097715
2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 45481120
2-(2-Oxo-2-piperidin-1-yl-ethyl)-perhydro-isoindole-1,3,5-trione
CID 574443
2-Cyclohexyltetrahydro-1H-isoindole-1,3,5(2H,4H)-trione
CID 597720
2-[2-(Diethylamino)ethyl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 312039
N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78867590
4-Fluoro-2-(1-methyl-2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 178868000
2-[2-(Aziridin-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 272713
N,N-diethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide
CID 2857563
2-(2-oxo-2-pyrrolidin-1-ylethyl)-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 2863083
2-butyltetrahydro-1H-isoindole-1,3,5(2H,4H)-trione
CID 2868820

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide?
The IUPAC name of N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide (CID 3106094) is N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide.
What is the SMILES notation for N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide?
The canonical SMILES for N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide is CN(C)C(=O)CN1C(=O)C2CCC(=O)CC2C1=O.
What is the InChIKey of N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide?
The InChIKey is WOLLSSAKNQPPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-13(2)10(16)6-14-11(17)8-4-3-7(15)5-9(8)12(14)18/h8-9H,3-6H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide?
N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide has a molecular weight of 252.27 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl)acetamide is sourced from PubChem (CID 3106094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).