CAS 1485-00-3|3,4-亚甲二氧基-β-硝基苯乙烯|1-(3,4-Methylenedioxy)phenyl-2-nitroethene|MNS|5-[(E)-2-nitroethenyl]-2H-1,3-benzodioxole|5-[(E)-2-nitroethenyl]-2H-1,3-benzodioxole|3,4-Methylenedioxy-bet...

General Information

Structure

Molecular Formula

C₉H₇NO₄

Molecular Mass

193.15618

Exact Mass

193.03750771

Charge

InChI

InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2

InChIKey

KFLWBZPSJQPRDD-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

[O-][N+](=O)/C=C/c1ccc2OCOc2c1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.7598815

LogD (pH = 7.4)

1.7598815

Log P

1.7598815

Molar Refractivity

46.811

Polarizability

18.273912

Polar Surface Area

61.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3,4-亚甲二氧基-β-硝基苯乙烯1-(3,4-Methylenedioxy)phenyl-2-nitroetheneMNS3,4-Methylenedioxy-beta-nitrostyrene3,4-METHYLENEDIOXY-β-NITRO STYRENEMNS3,4-methylenedioxy-beta-nitrostyreneMNS (3,4-Methylenedioxy-β-nitrostyrene)5-(2-nitroethenyl)-2H-1,3-benzodioxole

IUPAC Traditional name

5-[(E)-2-nitroethenyl]-2H-1,3-benzodioxole 5-(2-nitroethenyl)-2H-1,3-benzodioxole

IUPAC name

5-[(E)-2-nitroethenyl]-2H-1,3-benzodioxole 5-(2-nitroethenyl)-2H-1,3-benzodioxole

Names and Identifiers

Registration numbers

CAS Number

1485-00-3

Beilstein Number

192350

MDL Number

MFCD00014575