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119584-65-5 molecular structure
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1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione

ChemBase ID: 61462
Molecular Formular: C6H6N4O2
Molecular Mass: 166.13744
Monoisotopic Mass: 166.04907545
SMILES and InChIs

SMILES:
c12c(NC(=O)CNC1=O)nc[nH]2
Canonical SMILES:
O=C1CNC(=O)c2c(N1)nc[nH]2
InChI:
InChI=1S/C6H6N4O2/c11-3-1-7-6(12)4-5(10-3)9-2-8-4/h2H,1H2,(H,7,12)(H,8,9)(H,10,11)
InChIKey:
FXQGXBGGCANVFZ-UHFFFAOYSA-N

Cite this record

CBID:61462 http://www.chembase.cn/molecule-61462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione
IUPAC Traditional name
1H,4H,6H,7H-imidazo[4,5-e][1,4]diazepine-5,8-dione
Synonyms
1,4,6,7-Tetrahydroimidazo[4,5-e][1,4]diazepine-5,8-dione
CAS Number
119584-65-5
MDL Number
MFCD01208156
PubChem SID
162027203
PubChem CID
362126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 362126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.0856285  H Acceptors
H Donor LogD (pH = 5.5) -0.967598 
LogD (pH = 7.4) -0.97537094  Log P -0.9674098 
Molar Refractivity 41.4828 cm3 Polarizability 14.321506 Å3
Polar Surface Area 86.88 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
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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