Home > Compound List > Compound details
1261964-85-5 molecular structure
click picture or here to close

3-(naphthalen-1-yl)-5-nitrobenzoic acid

ChemBase ID: 290670
Molecular Formular: C17H11NO4
Molecular Mass: 293.27354
Monoisotopic Mass: 293.06880784
SMILES and InChIs

SMILES:
O=C(O)c1cc([N+](=O)[O-])cc(c2c3ccccc3ccc2)c1
Canonical SMILES:
OC(=O)c1cc(cc(c1)c1cccc2c1cccc2)[N+](=O)[O-]
InChI:
InChI=1S/C17H11NO4/c19-17(20)13-8-12(9-14(10-13)18(21)22)16-7-3-5-11-4-1-2-6-15(11)16/h1-10H,(H,19,20)
InChIKey:
FRPXBPYOTQZIDD-UHFFFAOYSA-N

Cite this record

CBID:290670 http://www.chembase.cn/molecule-290670.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(naphthalen-1-yl)-5-nitrobenzoic acid
IUPAC Traditional name
3-(naphthalen-1-yl)-5-nitrobenzoic acid
Synonyms
3-(Naphthalen-1-yl)-5-nitrobenzoic acid
CAS Number
1261964-85-5
PubChem SID
180676201
PubChem CID
53227442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229964 Please log in.
Data Source Data ID
PubChem 53227442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.39703  H Acceptors
H Donor LogD (pH = 5.5) 2.1171014 
LogD (pH = 7.4) 0.8038506  Log P 4.2075152 
Molar Refractivity 81.2211 cm3 Polarizability 32.970604 Å3
Polar Surface Area 80.44 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle