2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione

C16H9N3O6 — CID 759274

IUPAC2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H9N3O6/c20-15-10-3-1-2-4-11(10)16(21)18(15)17-7-9-5-13-14(25-8-24-13)6-12(9)19(22)23/h1-7H,8H2
InChIKeyAUMASBXFADFACX-UHFFFAOYSA-N
MW339.26 g/mol
LogP1.95
Rot. Bonds3

About 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione

2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione (PubChem CID 759274) has the molecular formula C16H9N3O6 and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
PubChem CID759274
Molecular FormulaC16H9N3O6
Molecular Weight339.26 g/mol
Exact Mass339.05
IUPAC Name2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H9N3O6/c20-15-10-3-1-2-4-11(10)16(21)18(15)17-7-9-5-13-14(25-8-24-13)6-12(9)19(22)23/h1-7H,8H2
InChIKeyAUMASBXFADFACX-UHFFFAOYSA-N
XLogP1.95
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5393185
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124717200
(1R,2R,6S,7R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124763452
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
2-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]isoindole-1,3-dione
CID 135757360
8-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2532499
(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one
CID 35748607
2-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]isoindole-1,3-dione
CID 9143128
6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde
CID 86153224
N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 684291
2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 5162308
4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23995823

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione (CID 759274) is 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione?
The InChIKey is AUMASBXFADFACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O6/c20-15-10-3-1-2-4-11(10)16(21)18(15)17-7-9-5-13-14(25-8-24-13)6-12(9)19(22)23/h1-7H,8H2.
What are the key properties of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione?
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione has a molecular weight of 339.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 759274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).