3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one

C16H11NO4 — CID 134158585

IUPAC3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one
SMILESO=C1NC(O)(c2ccc3c(c2)OC=CO3)c2ccccc21
InChIInChI=1S/C16H11NO4/c18-15-11-3-1-2-4-12(11)16(19,17-15)10-5-6-13-14(9-10)21-8-7-20-13/h1-9,19H,(H,17,18)
InChIKeyOWVFCAMXSBEPBO-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.87
Rot. Bonds1

About 3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one

3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one (PubChem CID 134158585) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one.

Molecular Properties

Compound Name3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one
PubChem CID134158585
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one
SMILESO=C1NC(O)(c2ccc3c(c2)OC=CO3)c2ccccc21
InChIInChI=1S/C16H11NO4/c18-15-11-3-1-2-4-12(11)16(19,17-15)10-5-6-13-14(9-10)21-8-7-20-13/h1-9,19H,(H,17,18)
InChIKeyOWVFCAMXSBEPBO-UHFFFAOYSA-N
XLogP1.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-hydroxy-3-(1H-imidazol-2-yl)-2H-isoindol-1-one
CID 869361
(3R)-3-hydroxy-3-propan-2-yl-2H-isoindol-1-one
CID 124705216
3-hydroxy-3-prop-2-enyl-2H-isoindol-1-one
CID 14902933
6-(2-chlorophenyl)-6-hydroxy-3,7-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-8-one
CID 42648376
3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one
CID 12996970
3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one
CID 70289948
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809
(3R)-3-(4-methoxyphenyl)-3-phenyl-2H-isoindol-1-one
CID 102494819
5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one
CID 129071288
5-(1-amino-3-oxo-2H-isoindol-1-yl)-2-chlorobenzenesulfonamide
CID 169439526
(3R,3'E)-3'-benzylidenespiro[2H-isoindole-3,2'-oxolane]-1-one
CID 166445870
11-ethenyl-11-hydroxy-5H-benzo[c][1]benzazepin-6-one
CID 70384531

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one?
The IUPAC name of 3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one (CID 134158585) is 3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one.
What is the SMILES notation for 3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one?
The canonical SMILES for 3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one is O=C1NC(O)(c2ccc3c(c2)OC=CO3)c2ccccc21.
What is the InChIKey of 3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one?
The InChIKey is OWVFCAMXSBEPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-15-11-3-1-2-4-12(11)16(19,17-15)10-5-6-13-14(9-10)21-8-7-20-13/h1-9,19H,(H,17,18).
What are the key properties of 3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one?
3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one has a molecular weight of 281.27 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one is sourced from PubChem (CID 134158585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).