11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione

C20H12N2O6 — CID 6320331

IUPAC11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
SMILESO=c1[nH][nH]c(=O)c2c(-c3ccc4c(c3)OCO4)c3c4c(ccc3cc12)OCO4
InChIInChI=1S/C20H12N2O6/c23-19-11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(24)22-21-19)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H,21,23)(H,22,24)
InChIKeyPXSPEYYAEFFUMN-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.49
Rot. Bonds1

About 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione

11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione (PubChem CID 6320331) has the molecular formula C20H12N2O6 and a molecular weight of 376.32 g/mol. Its IUPAC name is 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione.

Molecular Properties

Compound Name11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
PubChem CID6320331
Molecular FormulaC20H12N2O6
Molecular Weight376.32 g/mol
Exact Mass376.07
IUPAC Name11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
SMILESO=c1[nH][nH]c(=O)c2c(-c3ccc4c(c3)OCO4)c3c4c(ccc3cc12)OCO4
InChIInChI=1S/C20H12N2O6/c23-19-11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(24)22-21-19)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H,21,23)(H,22,24)
InChIKeyPXSPEYYAEFFUMN-UHFFFAOYSA-N
XLogP2.49
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

11-(1,3-benzodioxol-5-yl)-5-iodo-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
CID 11191288
10-(1,3-benzodioxol-5-yl)-7,8-dihydro-[1,3]benzodioxolo[6,7-f]isoindol-9-one
CID 5273790
10-(1,3-benzodioxol-5-yl)-8-methyl-9H-[1,3]benzodioxolo[7,6-f]isoindol-7-one
CID 5273793
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 5273805
10-(1,3-benzodioxol-5-yl)-8-ethyl-[1,3]benzodioxolo[7,6-f]isoindol-7-ol
CID 54265756
10-(4-fluorophenyl)-8-hydroxy-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
CID 101402576
10-(4-fluorophenyl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
CID 19353296
9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 70271057
11-(4-methoxyphenyl)-9,10-dihydro-8H-[1,3]benzodioxolo[7,6-g]isoquinolin-7-one
CID 19353326
methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
CID 18325108
dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
CID 19353278
[9-(4-fluorophenyl)-8-(hydroxymethyl)benzo[g][1,3]benzodioxol-7-yl]methanol
CID 19353365

Frequently Asked Questions

What is the IUPAC name of 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione?
The IUPAC name of 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione (CID 6320331) is 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione.
What is the SMILES notation for 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione?
The canonical SMILES for 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione is O=c1[nH][nH]c(=O)c2c(-c3ccc4c(c3)OCO4)c3c4c(ccc3cc12)OCO4.
What is the InChIKey of 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione?
The InChIKey is PXSPEYYAEFFUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O6/c23-19-11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(24)22-21-19)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H,21,23)(H,22,24).
What are the key properties of 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione?
11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione has a molecular weight of 376.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione is sourced from PubChem (CID 6320331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).