2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione

C17H13NO4 — CID 6933956

IUPAC2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H13NO4/c19-16-12-5-1-2-6-13(12)17(20)18(16)9-11-10-21-14-7-3-4-8-15(14)22-11/h1-8,11H,9-10H2/t11-/m0/s1
InChIKeyGZFMHBWXKRDCJJ-NSHDSACASA-N
MW295.29 g/mol
LogP2.12
Rot. Bonds2

About 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione

2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 6933956) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
PubChem CID6933956
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H13NO4/c19-16-12-5-1-2-6-13(12)17(20)18(16)9-11-10-21-14-7-3-4-8-15(14)22-11/h1-8,11H,9-10H2/t11-/m0/s1
InChIKeyGZFMHBWXKRDCJJ-NSHDSACASA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.12
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

5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 40598633
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 10811319
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
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide
CID 42904973
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 45246810
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7433120
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 46563445
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8872847

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione (CID 6933956) is 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is GZFMHBWXKRDCJJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H13NO4/c19-16-12-5-1-2-6-13(12)17(20)18(16)9-11-10-21-14-7-3-4-8-15(14)22-11/h1-8,11H,9-10H2/t11-/m0/s1.
What are the key properties of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione?
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 295.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6933956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).