5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione

C17H11Cl2NO4 — CID 40598633

IUPAC5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H11Cl2NO4/c18-12-5-10-11(6-13(12)19)17(22)20(16(10)21)7-9-8-23-14-3-1-2-4-15(14)24-9/h1-6,9H,7-8H2/t9-/m1/s1
InChIKeyKTUXCJPUEBWAMP-SECBINFHSA-N
MW364.18 g/mol
LogP3.43
Rot. Bonds2

About 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione

5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 40598633) has the molecular formula C17H11Cl2NO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
PubChem CID40598633
Molecular FormulaC17H11Cl2NO4
Molecular Weight364.18 g/mol
Exact Mass363.01
IUPAC Name5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H11Cl2NO4/c18-12-5-10-11(6-13(12)19)17(22)20(16(10)21)7-9-8-23-14-3-1-2-4-15(14)24-9/h1-6,9H,7-8H2/t9-/m1/s1
InChIKeyKTUXCJPUEBWAMP-SECBINFHSA-N
XLogP3.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9375612
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 10811319
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 28881531
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
CID 98488242
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione (CID 40598633) is 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione is O=C1c2cc(Cl)c(Cl)cc2C(=O)N1C[C@@H]1COc2ccccc2O1.
What is the InChIKey of 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is KTUXCJPUEBWAMP-SECBINFHSA-N. The full InChI is InChI=1S/C17H11Cl2NO4/c18-12-5-10-11(6-13(12)19)17(22)20(16(10)21)7-9-8-23-14-3-1-2-4-15(14)24-9/h1-6,9H,7-8H2/t9-/m1/s1.
What are the key properties of 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?
5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 364.18 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 40598633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).