2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide

C12H16N2O4 — CID 131971495

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide
SMILESCCNC(=O)CN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C12H16N2O4/c1-2-13-8(15)5-14-11(16)9-6-3-4-7(18-6)10(9)12(14)17/h6-7,9-10H,2-5H2,1H3,(H,13,15)
InChIKeyLYMHMGNUSQWJOD-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.72
Rot. Bonds3

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide (PubChem CID 131971495) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide
PubChem CID131971495
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide
SMILESCCNC(=O)CN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C12H16N2O4/c1-2-13-8(15)5-14-11(16)9-6-3-4-7(18-6)10(9)12(14)17/h6-7,9-10H,2-5H2,1H3,(H,13,15)
InChIKeyLYMHMGNUSQWJOD-UHFFFAOYSA-N
XLogP-0.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,7-Epoxy-2-methyl-2,3,3A,4,5,6,7,7A-octahydro-1H-isoindole-1,3-dione
CID 251544
(4S,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52941824
8-(1,2-dimethyl-3,6-epoxycyclohexane-1,2-dicarboximide-8-yl)-N-methyl-butyramide
CID 134132157
2'-(1,2-Dimethyl-3,6-epoxycyclohexane-1,2-dicarboximide-8-yl)-acetamide
CID 134132514
8-(N-methyl-butyramide) palasoninimide
CID 134141537
3'-(1,2-Dimethyl-3,6-epoxycyclohexane-1,2-dicarboximide-8-yl)-propionamide
CID 134156540
2'-(1,2-Dimethyl-3,6-epoxycyclohexane-1,2-dicarboximide-8-yl)-propanone
CID 134157694
(4S,7R)-2-propyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52946675
4,7-Epoxy-1H-isoindole-1,3(2H)-dione, hexahydro-2-ethyl-, (3aR-(3a-alpha,4-beta,7-beta,7a-alpha))-
CID 155560
4,7-Epoxy-1H-isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)hexahydro-
CID 303532
(3aR,4R,7S,7aS)-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 10891227
(3aS,4S,7R,7aR)-2-dodecyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 10914649

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide (CID 131971495) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide is CCNC(=O)CN1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide?
The InChIKey is LYMHMGNUSQWJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-13-8(15)5-14-11(16)9-6-3-4-7(18-6)10(9)12(14)17/h6-7,9-10H,2-5H2,1H3,(H,13,15).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide has a molecular weight of 252.27 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide is sourced from PubChem (CID 131971495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).