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2000-54-6 molecular structure
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3-(3-nitrophenyl)-1-phenylurea

ChemBase ID: 253272
Molecular Formular: C13H11N3O3
Molecular Mass: 257.24474
Monoisotopic Mass: 257.08004123
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(NC(=O)Nc2ccccc2)ccc1)[O-]
Canonical SMILES:
O=C(Nc1ccccc1)Nc1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C13H11N3O3/c17-13(14-10-5-2-1-3-6-10)15-11-7-4-8-12(9-11)16(18)19/h1-9H,(H2,14,15,17)
InChIKey:
MKGHYUVMRJIWPW-UHFFFAOYSA-N

Cite this record

CBID:253272 http://www.chembase.cn/molecule-253272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-nitrophenyl)-1-phenylurea
IUPAC Traditional name
3-(3-nitrophenyl)-1-phenylurea
Synonyms
N-(3-nitrophenyl)-N'-phenylurea
CAS Number
2000-54-6
MDL Number
MFCD00024333
PubChem SID
164309182
PubChem CID
302800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-26811 external link Add to cart Please log in.
Data Source Data ID
PubChem 302800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.256079  H Acceptors
H Donor LogD (pH = 5.5) 3.0586386 
LogD (pH = 7.4) 3.0585818  Log P 3.0586393 
Molar Refractivity 73.3775 cm3 Polarizability 25.96398 Å3
Polar Surface Area 86.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.401 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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