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1261931-45-6 molecular structure
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3-(4-carboxyphenyl)-5-nitrobenzoic acid

ChemBase ID: 290268
Molecular Formular: C14H9NO6
Molecular Mass: 287.22436
Monoisotopic Mass: 287.04298701
SMILES and InChIs

SMILES:
O=C(c1ccc(c2cc([N+](=O)[O-])cc(C(=O)O)c2)cc1)O
Canonical SMILES:
[O-][N+](=O)c1cc(cc(c1)c1ccc(cc1)C(=O)O)C(=O)O
InChI:
InChI=1S/C14H9NO6/c16-13(17)9-3-1-8(2-4-9)10-5-11(14(18)19)7-12(6-10)15(20)21/h1-7H,(H,16,17)(H,18,19)
InChIKey:
IMMMKRJSBMQYKG-UHFFFAOYSA-N

Cite this record

CBID:290268 http://www.chembase.cn/molecule-290268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-carboxyphenyl)-5-nitrobenzoic acid
IUPAC Traditional name
3-(4-carboxyphenyl)-5-nitrobenzoic acid
Synonyms
5-Nitro-[1,1'-biphenyl]-3,4'-dicarboxylic acid
CAS Number
1261931-45-6
PubChem SID
180675799
PubChem CID
53226198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228860 Please log in.
Data Source Data ID
PubChem 53226198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.311481  H Acceptors
H Donor LogD (pH = 5.5) -0.6703579 
LogD (pH = 7.4) -3.6542556  Log P 2.875621 
Molar Refractivity 72.0271 cm3 Polarizability 27.839857 Å3
Polar Surface Area 117.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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