CAS 587-90-6|urea, N,N'-bis(4-nitrophenyl)-|1,3-bis(4-nitrophenyl)urea|N,N'-Bis(4-nitrophenyl)urea|4′,4′′-Dinitrocarbanilide|1,3-双(4-硝基苯基)脲|4′,4′′-二硝基二苯脲|1,3-Bis(4-nitrophenyl)urea...

General Information

Structure

Molecular Formula

C₁₃H₁₀N₄O₅

Molecular Mass

302.2423

Exact Mass

302.06511944

Charge

InChI

InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)

InChIKey

JEZZOKXIXNSKQD-UHFFFAOYSA-N

Canonic Smiles

O=C(Nc1ccc(cc1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-]

Isomeric Smiles

[N+](=O)(c1ccc(cc1)NC(=O)Nc1ccc(cc1)[N+](=O)[O-])[O-]

Calculated Properties

JChem

Acid pKa

10.99142

H Acceptors

H Donor

LogD (pH = 5.5)

2.9986222

LogD (pH = 7.4)

2.9985178

Log P

2.9986236

Molar Refractivity

80.7022

Polarizability

27.944305

Polar Surface Area

132.77

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

urea, N,N'-bis(4-nitrophenyl)-

Synonyms

N,N'-Bis(4-nitrophenyl)urea4′,4′′-二硝基二苯脲1,3-Bis(4-nitrophenyl)urea4′,4′′-Dinitrocarbanilide1,3-双(4-硝基苯基)脲N,N'-Di(p-nitrophenyl)urea4,4'-DinitrocarbanilideDNC4,4'-DinitrodiphenylureaN,N'-Bis(p-nitrophenyl)urea1,3-Bis(4-nitrophenyl)ureaNSC 101086

IUPAC name

1,3-bis(4-nitrophenyl)urea

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID