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73907-94-5 molecular structure
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1H,6H,7H,8H-pyrrolo[2,3-g]indazole-7,8-dione

ChemBase ID: 291911
Molecular Formular: C9H5N3O2
Molecular Mass: 187.1549
Monoisotopic Mass: 187.03817642
SMILES and InChIs

SMILES:
[nH]1ncc2ccc3c(c12)c(=O)c(=O)[nH]3
Canonical SMILES:
O=c1[nH]c2c(c1=O)c1[nH]ncc1cc2
InChI:
InChI=1S/C9H5N3O2/c13-8-6-5(11-9(8)14)2-1-4-3-10-12-7(4)6/h1-3H,(H,10,12)(H,11,13,14)
InChIKey:
WRCYJWHCGDSZMU-UHFFFAOYSA-N

Cite this record

CBID:291911 http://www.chembase.cn/molecule-291911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,6H,7H,8H-pyrrolo[2,3-g]indazole-7,8-dione
IUPAC Traditional name
1H,6H-pyrrolo[2,3-g]indazole-7,8-dione
Synonyms
Pyrrolo[2,3-g]indazole-7,8(1H,6H)-dione
CAS Number
73907-94-5
PubChem SID
180677442
PubChem CID
5384618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD237084 Please log in.
Data Source Data ID
PubChem 5384618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.866604  H Acceptors
H Donor LogD (pH = 5.5) 0.92442447 
LogD (pH = 7.4) 0.9107597  Log P 0.9246054 
Molar Refractivity 50.4901 cm3 Polarizability 18.85396 Å3
Polar Surface Area 74.85 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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