CAS 1734-79-8|CAS 49678-08-2|p-NITROCINNAMALDEHYDE|3-(4-nitrophenyl)prop-2-enal|3-(4-nitrophenyl)prop-2-enal|反式-4-硝基肉桂醛|trans-4-Nitrocinnamaldehyde|4-硝基肉桂醛，主要为反式|反式-3-(4-硝基苯基...

General Information

Structure

Molecular Formula

C₉H₇NO₃

Molecular Mass

177.15678

Exact Mass

177.04259309

Charge

InChI

InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H

InChIKey

ALGQVMMYDWQDEC-UHFFFAOYSA-N

Canonic Smiles

O=C/C=C/c1ccc(cc1)[N+](=O)[O-]

Isomeric Smiles

[O-][N+](=O)c1ccc(/C=C/C=O)cc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.9174542

LogD (pH = 7.4)

1.9174542

Log P

1.9174542

Molar Refractivity

48.455

Polarizability

17.63398

Polar Surface Area

60.21

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

p-NITROCINNAMALDEHYDE反式-4-硝基肉桂醛trans-4-Nitrocinnamaldehyde4-硝基肉桂醛，主要为反式反式-3-(4-硝基苯基)-2-丙烯醛trans-3-(4-Nitrophenyl)-2-propenal4-Nitrocinnamaldehyde, predominantly trans4-硝基肉桂醛, 主要为反式

IUPAC name

3-(4-nitrophenyl)prop-2-enal (2E)-3-(4-nitrophenyl)prop-2-enal

IUPAC Traditional name

3-(4-nitrophenyl)prop-2-enal 4-nitrocinnamaldehyde

Names and Identifiers

Registration numbers

CAS Number

1734-79-849678-08-2

EC Number

217-076-8

MDL Number

MFCD00007379