Home > Compound List > Compound details
162103762 molecular structure
click picture or here to close

2-{8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl}acetic acid

ChemBase ID: 71506
Molecular Formular: C11H11Br2NO4
Molecular Mass: 381.01734
Monoisotopic Mass: 378.90548184
SMILES and InChIs

SMILES:
C(=O)(CN1C(=O)C2C(C1=O)C1C(C(C2C1)Br)Br)O
Canonical SMILES:
BrC1C2CC(C1Br)C1C2C(=O)N(C1=O)CC(=O)O
InChI:
InChI=1S/C11H11Br2NO4/c12-8-3-1-4(9(8)13)7-6(3)10(17)14(11(7)18)2-5(15)16/h3-4,6-9H,1-2H2,(H,15,16)
InChIKey:
CRKYKLQWHFYTOY-UHFFFAOYSA-N

Cite this record

CBID:71506 http://www.chembase.cn/molecule-71506.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl}acetic acid
IUPAC Traditional name
{8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl}acetic acid
Synonyms
(5,6-Dibromo-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)acetic acid
PubChem SID
162103762
PubChem CID
5134011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077127 external link Add to cart Please log in.
Data Source Data ID
PubChem 5134011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6621234  H Acceptors
H Donor LogD (pH = 5.5) -2.0983121 
LogD (pH = 7.4) -2.8436227  Log P 0.65977496 
Molar Refractivity 67.4515 cm3 Polarizability 26.74757 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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