CAS 6277-38-9|1-(4-methoxy-3-nitrophenyl)ethan-1-one|4-METHOXY-3-NITROACETOPHENONE|1-(4-methoxy-3-nitrophenyl)ethanone|1-(4-Methoxy-3-nitrophenyl)ethanone|4′-甲氧基-3′-硝基苯乙酮|4′-Methoxy-3′-n...

General Information

Structure

Molecular Formula

C₉H₉NO₄

Molecular Mass

195.17206

Exact Mass

195.05315777

Charge

InChI

InChI=1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3

InChIKey

VXLKYQQBEPCMJE-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1[N+](=O)[O-])C(=O)C

Isomeric Smiles

[N+](=O)(c1cc(C(=O)C)ccc1OC)[O-]

Calculated Properties

JChem

Acid pKa

15.785834

H Acceptors

H Donor

LogD (pH = 5.5)

1.3132063

LogD (pH = 7.4)

1.3132063

Log P

1.3132063

Molar Refractivity

49.2445

Polarizability

18.518398

Polar Surface Area

69.44

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

1-(4-methoxy-3-nitrophenyl)ethan-1-one

Synonyms

4-METHOXY-3-NITROACETOPHENONE1-(4-Methoxy-3-nitrophenyl)ethanone4′-甲氧基-3′-硝基苯乙酮4′-Methoxy-3′-nitroacetophenone4'-Methoxy-3'-nitroacetophenone 98%4-Acetyl-2-nitroanisole1-(4-Methoxy-3-nitrophenyl)ethan-1-one4'-Methoxy-3'-nitroacetophenone4-甲氧基-3-硝基苯乙酮

IUPAC Traditional name

1-(4-methoxy-3-nitrophenyl)ethanone

Names and Identifiers

Registration numbers

EC Number

PubChem SID

MDL Number

CAS Number