Home > Compound List > Compound details
954265-75-9 molecular structure
click picture or here to close

5-(2-methyl-1H-imidazol-1-yl)-2-nitrobenzoic acid

ChemBase ID: 69173
Molecular Formular: C11H9N3O4
Molecular Mass: 247.20686
Monoisotopic Mass: 247.05930578
SMILES and InChIs

SMILES:
C(=O)(c1c(ccc(c1)n1c(ncc1)C)[N+](=O)[O-])O
Canonical SMILES:
OC(=O)c1cc(ccc1[N+](=O)[O-])n1ccnc1C
InChI:
InChI=1S/C11H9N3O4/c1-7-12-4-5-13(7)8-2-3-10(14(17)18)9(6-8)11(15)16/h2-6H,1H3,(H,15,16)
InChIKey:
IUFVLPIIHJXSCC-UHFFFAOYSA-N

Cite this record

CBID:69173 http://www.chembase.cn/molecule-69173.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-methyl-1H-imidazol-1-yl)-2-nitrobenzoic acid
IUPAC Traditional name
5-(2-methylimidazol-1-yl)-2-nitrobenzoic acid
Synonyms
5-(2-Methyl-1H-imidazol-1-yl)-2-nitrobenzoic acid
CAS Number
954265-75-9
MDL Number
MFCD09738922
PubChem SID
162034902
PubChem CID
16792125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16792125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5202867  H Acceptors
H Donor LogD (pH = 5.5) -0.66897976 
LogD (pH = 7.4) -1.1829047  Log P -0.65442014 
Molar Refractivity 72.0238 cm3 Polarizability 23.452927 Å3
Polar Surface Area 98.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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