2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide

C14H19ClN2O3 — CID 651654

IUPAC2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIInChI=1S/C14H19ClN2O3/c1-3-16(4-2)12(18)8-17-13(19)10-6-5-9(15)7-11(10)14(17)20/h5,10-11H,3-4,6-8H2,1-2H3
InChIKeyOVDWYSXALMLOQI-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.37
Rot. Bonds4

About 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide

2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide (PubChem CID 651654) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide
PubChem CID651654
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIInChI=1S/C14H19ClN2O3/c1-3-16(4-2)12(18)8-17-13(19)10-6-5-9(15)7-11(10)14(17)20/h5,10-11H,3-4,6-8H2,1-2H3
InChIKeyOVDWYSXALMLOQI-UHFFFAOYSA-N
XLogP1.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide?
The IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide (CID 651654) is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide.
What is the SMILES notation for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide?
The canonical SMILES for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide is CCN(CC)C(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O.
What is the InChIKey of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide?
The InChIKey is OVDWYSXALMLOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-16(4-2)12(18)8-17-13(19)10-6-5-9(15)7-11(10)14(17)20/h5,10-11H,3-4,6-8H2,1-2H3.
What are the key properties of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide?
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide has a molecular weight of 298.77 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,N-diethylacetamide is sourced from PubChem (CID 651654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).