2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione

C14H11Cl2NO4 — CID 11131257

IUPAC2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione
SMILESCC1(C)OC(=O)[C@](Cl)(N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C14H11Cl2NO4/c1-13(2)11(15)14(16,12(20)21-13)17-9(18)7-5-3-4-6-8(7)10(17)19/h3-6,11H,1-2H3/t11-,14-/m1/s1
InChIKeyGLLXVANKHJHGJS-BXUZGUMPSA-N
MW328.15 g/mol
LogP2.16
Rot. Bonds1

About 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione

2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione (PubChem CID 11131257) has the molecular formula C14H11Cl2NO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione
PubChem CID11131257
Molecular FormulaC14H11Cl2NO4
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Name2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione
SMILESCC1(C)OC(=O)[C@](Cl)(N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C14H11Cl2NO4/c1-13(2)11(15)14(16,12(20)21-13)17-9(18)7-5-3-4-6-8(7)10(17)19/h3-6,11H,1-2H3/t11-,14-/m1/s1
InChIKeyGLLXVANKHJHGJS-BXUZGUMPSA-N
XLogP2.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione with MolForge

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Related Compounds

3-chloro-2,2-dimethyl-3H-chromen-4-one
CID 12531632
2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119
1,1,2,2-tetramethyl-2'-phenylspiro[cyclopropane-3,3'-isoindole]-1'-one
CID 144897023
2-[3-(1,3-dioxoisoindol-2-yl)-1,3,5,5-tetramethylcyclohexyl]isoindole-1,3-dione
CID 70464685
2-(3-methylazetidin-3-yl)isoindole-1,3-dione
CID 131014758
2-(2-methyl-2-trimethylsilylcyclopropyl)isoindole-1,3-dione
CID 90361347
6a-methylisoquinolino[2,3-a]quinoline-7,12-dione
CID 154722874
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
2-[(1R,4R)-3-oxo-2-oxabicyclo[2.2.1]heptan-4-yl]isoindole-1,3-dione
CID 162399704
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
3,3,9b-trimethyl-[1,3]oxazolo[2,3-a]isoindole-2,5-dione
CID 134103396
2-[(3S,4S,5R)-5-(iodomethyl)-2-oxo-3,4-diphenyloxolan-3-yl]isoindole-1,3-dione
CID 162405696

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione (CID 11131257) is 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione is CC1(C)OC(=O)[C@](Cl)(N2C(=O)c3ccccc3C2=O)[C@@H]1Cl.
What is the InChIKey of 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione?
The InChIKey is GLLXVANKHJHGJS-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H11Cl2NO4/c1-13(2)11(15)14(16,12(20)21-13)17-9(18)7-5-3-4-6-8(7)10(17)19/h3-6,11H,1-2H3/t11-,14-/m1/s1.
What are the key properties of 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione?
2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione has a molecular weight of 328.15 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 11131257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).