Home > Compound List > Compound details
25128-35-2 molecular structure
click picture or here to close

2,3-dioxo-2,3-dihydro-1H-indole-7-carboxylic acid

ChemBase ID: 82968
Molecular Formular: C9H5NO4
Molecular Mass: 191.1403
Monoisotopic Mass: 191.02185765
SMILES and InChIs

SMILES:
N1c2c(cccc2C(=O)C1=O)C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1NC(=O)C2=O
InChI:
InChI=1S/C9H5NO4/c11-7-4-2-1-3-5(9(13)14)6(4)10-8(7)12/h1-3H,(H,13,14)(H,10,11,12)
InChIKey:
ROODQCZSWXEDJL-UHFFFAOYSA-N

Cite this record

CBID:82968 http://www.chembase.cn/molecule-82968.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dioxo-2,3-dihydro-1H-indole-7-carboxylic acid
IUPAC Traditional name
2,3-dioxo-1H-indole-7-carboxylic acid
Synonyms
2,3-Dioxoindoline-7-carboxylic acid
CAS Number
25128-35-2
MDL Number
MFCD00612492
PubChem SID
162070087
PubChem CID
2779383

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3654985  H Acceptors
H Donor LogD (pH = 5.5) -0.21154869 
LogD (pH = 7.4) -1.5154843  Log P 1.9091265 
Molar Refractivity 47.7312 cm3 Polarizability 16.99016 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.571 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% 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