CAS 216394-04-6|4-(2-nitroethenyl)phenylboronic acid|4-[(E)-2-Nitrovinyl]benzeneboronic acid|[4-(2-nitroethenyl)phenyl]boronic acid|{4-[(E)-2-nitroethenyl]phenyl}boronic acid|trans-4-(beta-Nitroviny...

General Information

Structure

Molecular Formula

C₈H₈BNO₄

Molecular Mass

192.96442

Exact Mass

193.05463814

Charge

InChI

InChI=1S/C8H8BNO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6,11-12H

InChIKey

GMEGTAODWQPCOD-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

8.719048

H Acceptors

H Donor

LogD (pH = 5.5)

2.3203392

LogD (pH = 7.4)

2.3003602

Log P

2.3206

Molar Refractivity

45.5896

Polarizability

18.979063

Polar Surface Area

83.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

4-(2-nitroethenyl)phenylboronic acid 4-[(E)-2-nitroethenyl]phenylboronic acid

Synonyms

4-[(E)-2-Nitrovinyl]benzeneboronic acid4-Borono-trans-beta-nitrostyrenetrans-4-(2-Nitrovinyl)benzeneboronic acid反-4-(2-硝基乙烯基)苯硼酸trans-4-(beta-Nitrovinyl)phenylboronic acid4-(2-Nitrovinyl)phenylboronic acid4-(2-硝基乙烯基)苯硼酸TRANS-4-(BETA-NITROVINYL)BENZENEBORONIC ACID

IUPAC name

[4-(2-nitroethenyl)phenyl]boronic acid {4-[(E)-2-nitroethenyl]phenyl}boronic acid

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number