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57026-80-9 molecular structure
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1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

ChemBase ID: 85507
Molecular Formular: C16H13NO3
Molecular Mass: 267.27932
Monoisotopic Mass: 267.08954328
SMILES and InChIs

SMILES:
[N+](=O)(c1cccc(c1)/C=C/C(=O)c1ccc(cc1)C)[O-]
Canonical SMILES:
Cc1ccc(cc1)C(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C16H13NO3/c1-12-5-8-14(9-6-12)16(18)10-7-13-3-2-4-15(11-13)17(19)20/h2-11H,1H3
InChIKey:
SGCDUQWVNMXCOR-UHFFFAOYSA-N

Cite this record

CBID:85507 http://www.chembase.cn/molecule-85507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
(2E)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
IUPAC Traditional name
1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
(2E)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
Synonyms
1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CAS Number
57026-80-9
MDL Number
MFCD00017029
PubChem SID
162072623
PubChem CID
5712222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5712222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.657173  H Acceptors
H Donor LogD (pH = 5.5) 4.343731 
LogD (pH = 7.4) 4.343731  Log P 4.343731 
Molar Refractivity 79.2429 cm3 Polarizability 28.946936 Å3
Polar Surface Area 62.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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