CAS 712-97-0|6-Nitro-1,3-benzodioxole-5-carboxaldehyde|5-Formyl-6-nitro-1,3-benzodioxole|6-nitropiperonal|6-nitro-2H-1,3-benzodioxole-5-carbaldehyde|6-硝基胡椒醛|6-nitrobenzo[d][1,3]dioxole-5-carbal...

General Information

Structure

Molecular Formula

C₈H₅NO₅

Molecular Mass

195.129

Exact Mass

195.01677227

Charge

InChI

InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2

InChIKey

NRZWECORTTWSEF-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc2OCOc2cc1[N+](=O)[O-]

Isomeric Smiles

[N+](=O)(c1cc2c(cc1C=O)OCO2)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.2489659

LogD (pH = 7.4)

1.2489659

Log P

1.2489659

Molar Refractivity

44.7294

Polarizability

16.747347

Polar Surface Area

78.67

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

6-Nitro-1,3-benzodioxole-5-carboxaldehyde5-Formyl-6-nitro-1,3-benzodioxole6-硝基胡椒醛6-nitrobenzo[d][1,3]dioxole-5-carbaldehyde6-NitropiperonalNSC 662176-Nitro-1,3-benzodioxole-5-carboxaldehyde2-Nitro-4,5-methylenedioxybenzaldehyde6-Nitrobenzo[1,3]dioxole-5-carboxaldehyde6-NitropiperonalNSC 405503,4-(Methylenedioxy)-6-nitrobenzaldehydeo-Nitropiperonal4,5-(Methylenedioxy)-2-nitrobenzaldehyde4,5-Methylenedioxy-2-nitrobenzaldehyde

IUPAC Traditional name

6-nitropiperonal

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

712-97-0

MDL Number

MFCD00005829

Beilstein Number

384010