2-(4-nitrophenyl)-1,3-benzodioxole

C13H9NO4 — CID 53305093

IUPAC2-(4-nitrophenyl)-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(C2Oc3ccccc3O2)cc1
InChIInChI=1S/C13H9NO4/c15-14(16)10-7-5-9(6-8-10)13-17-11-3-1-2-4-12(11)18-13/h1-8,13H
InChIKeyITUDJOQGVHZLDT-UHFFFAOYSA-N
MW243.22 g/mol
LogP3.06
Rot. Bonds2

About 2-(4-nitrophenyl)-1,3-benzodioxole

2-(4-nitrophenyl)-1,3-benzodioxole (PubChem CID 53305093) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,3-benzodioxole
PubChem CID53305093
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name2-(4-nitrophenyl)-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc(C2Oc3ccccc3O2)cc1
InChIInChI=1S/C13H9NO4/c15-14(16)10-7-5-9(6-8-10)13-17-11-3-1-2-4-12(11)18-13/h1-8,13H
InChIKeyITUDJOQGVHZLDT-UHFFFAOYSA-N
XLogP3.06
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 155544931
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde
CID 23958440
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
6-nitro-2-phenyl-4H-1,3-benzodioxine
CID 45117140
(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one
CID 703671
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
CID 13197683
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
(3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one
CID 139228680
(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol
CID 46946643

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1,3-benzodioxole?
The IUPAC name of 2-(4-nitrophenyl)-1,3-benzodioxole (CID 53305093) is 2-(4-nitrophenyl)-1,3-benzodioxole.
What is the SMILES notation for 2-(4-nitrophenyl)-1,3-benzodioxole?
The canonical SMILES for 2-(4-nitrophenyl)-1,3-benzodioxole is O=[N+]([O-])c1ccc(C2Oc3ccccc3O2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1,3-benzodioxole?
The InChIKey is ITUDJOQGVHZLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-14(16)10-7-5-9(6-8-10)13-17-11-3-1-2-4-12(11)18-13/h1-8,13H.
What are the key properties of 2-(4-nitrophenyl)-1,3-benzodioxole?
2-(4-nitrophenyl)-1,3-benzodioxole has a molecular weight of 243.22 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1,3-benzodioxole is sourced from PubChem (CID 53305093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).