CAS 2620-44-2|5-nitro-2H-1,3-benzodioxole|3,4-Methylenedioxynitrobenzene 98%|1,2-Methylenedioxy-4-nitrobenzene|3,4-METHYLENEDIOXYNITROBENZENE|1,2-亚甲基双氧-4-硝基苯|5-Nitrobenzo[d][1,3]dioxole|1,2-...

General Information

Structure

Molecular Formula

C₇H₅NO₄

Molecular Mass

167.1189

Exact Mass

167.02185765

Charge

InChI

InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2

InChIKey

SNWQAKNKGGOVMO-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccc2c(c1)OCO2

Isomeric Smiles

[N+](=O)(c1cc2c(cc1)OCO2)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.5364635

LogD (pH = 7.4)

1.5364635

Log P

1.5364635

Molar Refractivity

38.1454

Polarizability

14.781621

Polar Surface Area

61.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

5-nitro-2H-1,3-benzodioxole

Synonyms

3,4-Methylenedioxynitrobenzene 98%1,2-Methylenedioxy-4-nitrobenzene1,2-亚甲基双氧-4-硝基苯3,4-METHYLENEDIOXYNITROBENZENE5-Nitrobenzo[d][1,3]dioxole1,2-(Methylenedioxy)-4-nitrobenzene5-Nitro-1,3-benzodioxole1,2-Methylenedioxy-4-nitrobenzene1,2-亚甲二氧基-4-硝基苯4-Nitro-1,2-(methylenedioxy)benzene

IUPAC Traditional name

5-nitro-2H-1,3-benzodioxole

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID